53449-14-2|7-Chloro-6-nitroquinazolin-4(3H)-one| Ambeed

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Quality Control of [ 53449-14-2 ] Purity: 98% SDS Specification

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Product Details of [ 53449-14-2 ]

CAS No. :	53449-14-2
Formula :	C₈H₄ClN₃O₃
M.W :	225.59
SMILES Code :	O=C1NC=NC2=C1C=C([N+]([O-])=O)C(Cl)=C2
MDL No. :	MFCD09388771
InChI Key :	URDYTQYZXZKBQT-UHFFFAOYSA-N
Pubchem ID :	135687504

Safety of [ 53449-14-2 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H320-H335
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338

Computational Chemistry of [ 53449-14-2 ] Show Less

Physicochemical Properties

Num. heavy atoms	15
Num. arom. heavy atoms	10
Fraction Csp3	0.0
Num. rotatable bonds	1
Num. H-bond acceptors	4.0
Num. H-bond donors	1.0
Molar Refractivity	56.2
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	91.57 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.73
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.16
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.48
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	0.69
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	0.52
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.92

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.4
Solubility	0.905 mg/ml ; 0.00401 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.68
Solubility	0.474 mg/ml ; 0.0021 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.24
Solubility	0.13 mg/ml ; 0.000575 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.85 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	2.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.94

Application In Synthesis of [ 53449-14-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 53449-14-2 ]

[ 53449-14-2 ] Synthesis Path-Downstream 1~35

1
[ 110-91-8 ]
[ 53449-14-2 ]
[ 66234-47-7 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1978,vol. 16,p. 41 - 44.

2
[ 74-89-5 ]
[ 53449-14-2 ]
[ 105664-93-5 ]

References: [1]Journal of Organic Chemistry,1986,vol. 51,p. 4784 - 4792.

3
[ 100-46-9 ]
[ 53449-14-2 ]
[ 53449-26-6 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 1068 - 1071.

4
[ 53449-14-2 ]
[ 16292-86-7 ]
[ 5131-58-8 ]
[ 81946-23-8 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 1068 - 1071.

5
[ 53449-14-2 ]
[ 53449-16-4 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 1068 - 1071.

6
[ 67-56-1 ]
[ 53449-14-2 ]
[ 1012057-47-4 ]

Yield	Reaction Conditions	Operation in experiment
77%	With sodium; at 100℃; for 20h;	A mixture of compound 0303 (4.0 g,18.0 mmol) and sodium (2.4 g, 45 mmol) in methanol (50 mL) was heated at 100 0C in a sealed pressure vessel for 20 hours. The solution was neutralized with acetic acid and diluted with water to give the title compound 0304 (3.0 g, 77%). 1H NMR (DMSO-J6): £4.10. (s, 3H), 7.40 (s, IH), <n="131"/>8.24 (s, IH), 8.50(s, IH), 12.67 (s, IH).
77%	With sodium; at 100℃; for 20h;	Step 22c. 7-Methoxy-6-nitroquinazolin-4(3H)-one (compound 0304); A mixture of compound 0303 (4.0 g, 18.0 mmol) and sodium (2.4 g, 45 mmol) in methanol (50 mL) was heated at 100 C. in a sealed pressure vessel for 20 hours. The solution was neutralized with acetic acid and diluted with water to give the title compound 0304 (3.0 g, 77%). 1H NMR (DMSO-d6): delta4.10 (s, 3H), 7.40 (s, 1H), 8.24 (s, 1H), 8.50 (s, 1H), 12.67 (s, 1H).

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 267 - 276.
[2]Patent: WO2008/33747,2008,A2 .Location in patent: Page/Page column 129-130.
[3]Journal of Medicinal Chemistry,2010,vol. 53,p. 2000 - 2009.
[4]Patent: US2009/111772,2009,A1 .Location in patent: Page/Page column 73.

7
[ 53449-14-2 ]
[ 162012-71-7 ]

Yield	Reaction Conditions	Operation in experiment
95%	With thionyl chloride; In N,N-dimethyl-formamide; for 24h;Reflux;	3,4-Dihydro-6-nitro-7-chloro-4-oxoquinazoline (2 g) was placed in a 100 ml Erlenmeyer flask,After adding 40 ml of thionyl chloride and 1 drop of DMF at room temperature,Heated to reflux for 24 hours, most of the thionyl chloride was distilled off,Ice water was added, filtered and dried to give 4-chloro-6-nitro-7-chloroquinazoline (2.05 g) in 95% yield.
	With trichlorophosphate; for 2h;Heating / reflux;	4.00g of the above crystalline 6-nitro-7-chloro-quinazolone was refluxed with 15 mL of phosphoryl chloride for 2h, then the reaction mixture was poured into ice water, filtered and dried to obtain the intermediate 6-nitro-4,7-dichloro- quinazoline;
	With trichlorophosphate; for 2h;Heating / reflux;	4.00 g of the above crystalline 6-nitro-7-chloro-quinazolone was refluxed with 15 mL of phosphoryl chloride for 2 h, then the reaction mixture was poured into ice water, filtered and dried to obtain the intermediate 6-nitro-4,7-dichloro-quinazoline; The intermediate was dissolved into 30 mL of isopropanol, and 3.00 g of 3-chloro-4-(m-fluoro-benzyloxy)-aniline was added. The reaction mixture was reacted under reflux for 2 h and a lot of solid was deposited, which was filtered and dried under vacuum to obtain the solid product of 6-nitro-7-chloro-4-amino substituted quinazoline (3.83 g).

	With phosphorus pentachloride; trichlorophosphate; In tetrachloromethane; for 2h;Reflux;	7-Chloro-6-nitro-quinazolin-4-one (1.002 g, 4.44 mmol), phosphorous oxychloride (11.5 g, 7.51 mmol) andphosphorous pentachloride (1.62 g, 7.74 mmol) were refluxed for 2 hours and the reaction mixture was concentrated invacuo to a residue which was triturated with toluene and then again with chloroform and dried in vacuo to afford crude4,7-dichloro-6-nitro-quinazoline. This was dissolved in 35 mL of isopropyl alcohol and 3-ethynylaniline (639 mg, 5.45mmol) and refluxed for 3 hours. The cooled reaction mixture was filtered to afford the title product as a solid which waswashed with 10 mL of isopropyl alcohol and dried in vacuo at 70C, 1.055 g (66%); mp 230.8-232.6C.
	With triethylamine; trichlorophosphate; In acetonitrile; at 80℃;	10g of compound BB3 placed 40ml of acetonitrile, followed by adding 8.3 g of phosphorus oxychloride, 5.4 g of triethylamine, and the reaction was heated to 80 C until the reaction was complete as monitored by TLC.
	With thionyl chloride; In N,N-dimethyl-formamide; for 2h;Reflux;	The above-obtained 6-nitro-7-chloro-3H-quinazolin-4-one (9.0g (40.0mmol) was added to a 9011S0C12 solution and then 0.9 mL of DMF was added,Reflux stirring 2h,The solution gradually became dark yellow clear,The reaction was quenched, cooled to room temperature and excess S0C12 evaporated to give 4,7-dichloro-6-nitroquinazoline as a yellow solid. The yellow solid was crushed and added50 mL of petroleum ether. The petroleum ether was distilled off under reduced pressure and the procedure was repeated twice with petroleum ether to remove the residual S0C12 to obtain a yellow solid.The yellow solid was transferred to a three-necked flask without purification, and 3-methylaniline (4.71g, 44.0mmol), isopropanol (17101)Reflux stirring 2h, precipitation of solid, cooling to room temperature, collecting solid, washing with isopropyl alcohol, dry, yellow solid 6-nitro-7-Chloro-4- (3-methylanilino) quinazoline in a yield of 54.7%.
		Examples; Example 1, synthesis of the compound: 8-allyl-4-(3-chloro-4-methoxy-benzylamino)-6-nitro-quinazolin-7-ol; 1) Synthesis of compound 5; A starting material 3 (5.7 g, 25.3 mmol) was dissolved in thionyl chloride(110.3 ml) and dimethylformamide (three drops) was added thereto at room <n="30"/>temperature. The mixture was stirred at reflux for 17 hours. After completion of the reaction, the reaction mixture was allowed to cool to room temperature. The solvent was removed by distillation under reduced pressure. The resulting mixture was diluted with ethyl acetate and washed with a saturated NaHCO3 solution and brine. The organic layer was dried over anhydrous sodium sulfate, distilled under reduced pressure to remove the solvents and dried under vacuum to obtain a compound. The compound and 3-chloro-4-methoxy-benzylamine (5.61 g, 27 mmol) were dissolved in isopropyl alcohol (50 ml) and triethylamine (7.56 ml, 54 mmol) was then added thereto. The resulting mixture was stirred at room temperature for 17 hours. After completion of the reaction, the reaction mixture was diluted with dichloromethane and washed with 5% citric acid, 1 N sodium hydroxide, water and brine. The mixture was dried over anhydrous magnesium sulfate and the solvent was removed by distillation under reduced pressure. The resulting residue was eluted with dichloromethane/hexane (4 :1) to yield a compound 5 (7.8 g, 81%, 2 steps) as a yellow solid. 5 1H NMR (CD3OD, 400 MHz) delta 8.413 (s, IH), 7.907 (d, J = 2.21 Hz,IH), 7.709 (d, J = 8.92 Hz, IH), 7.637 (dd, J = 8.91, 2.28 Hz, IH), 7.408 (d,J = 2.10 Hz, IH), 7.306 (dd, J = 8.54, 2.21 Hz, IH), 7.006 (d, J = 8.44 Hz, 0IH), 4.780 (s, 2H), 3.846 (s, 3H), 3.051 (s, 3H). MS (ESI) m/z 393 (M+ + 1)

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 267 - 276.
[2]Patent: CN107674059,2018,A .Location in patent: Paragraph 0301; 0302; 0303; 0304.
[3]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 545 - 548.
[4]Chemical and Pharmaceutical Bulletin,2002,vol. 50,p. 1073 - 1080.
[5]Bioorganic and Medicinal Chemistry,2003,vol. 11,p. 383 - 391.
[6]Patent: EP1990337,2008,A1 .Location in patent: Page/Page column 11.
[7]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 6279 - 6282.
[8]Patent: US2008/300248,2008,A1 .Location in patent: Page/Page column 7.
[9]Medicinal Chemistry Research,2013,vol. 22,p. 4096 - 4109.
[10]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 7988 - 7998.
[11]Patent: EP2163546,2016,B1 .Location in patent: Paragraph 0121.
[12]Patent: CN103570738,2016,B .Location in patent: Paragraph 0303; 0304; 0308.
[13]Patent: CN103382182,2016,B .Location in patent: Paragraph 0506; 0507; 0510; 0511.
[14]Patent: WO2008/20711,2008,A1 .Location in patent: Page/Page column 23; 28-29.

8
[ 53449-14-2 ]
methyl halide [ No CAS ]
[ 66234-45-5 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 1068 - 1071.

Yield	Reaction Conditions	Operation in experiment
		A portion (6 g) of the material so obtained was added portionwise to a stirred mixture of concentrated sulphuric acid (12 ml) and fuming nitric acid (12 ml) which had been cooled to 0 C. The mixture was stirred at ambient temperature for 30 minutes and then heated to 110 C. for 30 minutes. The mixture was cooled to ambient temperature and poured onto a mixture of ice and water. The precipitate was isolated, washed with water and dried. There was thus obtained 7-chloro-6-nitro-3,4-dihydroquinazolin-4-one (6.89 g).

10
[ 53449-14-2 ]
butyl halide [ No CAS ]
[ 81946-00-1 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 1068 - 1071.

11
[ 53449-14-2 ]
n-heptyl halide [ No CAS ]
[ 81946-01-2 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1981,vol. 20,p. 1068 - 1071.

12
[ 31374-18-2 ]
[ 53449-14-2 ]

Yield	Reaction Conditions	Operation in experiment
72%	With sulfuric acid; nitric acid; at 0 - 90℃; for 3h;	To a 100-mL flask was added concentrated sulfuric acid (10 mL),concentrated nitric acid (5 mL) and 6b (10 g, 55.4 mmol) understirring at 0 C. The mixture was heated and stirred at 90 C for 3 h.After cooling to rt, the mixture was poured onto ice-water, filtered,washed with water, dried. The crude product was recrystallizedfrom acetic acid to afford 7-chloro-6-nitroquinazolin-4(3H)-one(6c) as a light yellow solid (9 g, yield 72%). mp 315e316 C; 1H NMR(DMSO-d6, ppm): d 12.79 (b, 1H), 8.67 (s, 1H), 8.31 (s, 1H), 8.01 (s,1H).
71.2%	With sulfuric acid; nitric acid; at 90℃; for 3h;Cooling with ice;	200 mL of concentrated sulfuric acid was placed in a 500 mL single-mouth round bottom flask under ice bath, and stirred.Slowly add 20 mL of concentrated nitric acid to concentrated sulfuric acid.After stirring for 30 min, it was slowly added dropwise to Intermediate 4 (50 g, 0.28 mol, 1 eq) using a constant pressure dropping funnel.The reaction solution was yellowish brown, most of the raw materials were insoluble, and the temperature was slowly raised to 90 C, and the reaction was carried out for 3 hours, and the reaction was completely confirmed by TLC. After cooling to room temperature, the reaction solution was poured into 3 L of ice water, stirred for 30 min, suction filtered, and the filter cake was washed with water.Drying, recrystallization from glacial acetic acid gave 44.5 g of a yellow solid.Yield 71.2%,
68.3%	With sulfuric acid; nitric acid; at 20 - 45℃;	Under ice-water bath cooling,A solution of 7-chloro-3H-quinazolin-4-one (9.00 g, 50.0 mmol)(Concentrated sulfuric acid 30mL and fuming nitric acid 30mL), plus complete, stirring at room temperature lh,Heat to 45 C and stir overnight. The reaction solution was then poured into 60 mL of ice water, filtered and the resulting solid was filtered and washed with water, recrystallized from acetic acid, dried,To give 7.78 g of 7-chloro-6-nitro-3H-quinazolin-4-one as a yellow solid in 68.3% yield.

62.7%	With sulfuric acid; nitric acid; In water; at 0 - 45℃;	Compound 0302 (18.0 g, 100 mmol) was added portionwise to a stirred mixture of concentrated sulfuric acid (60 mL) and fuming nitric acid (60 mL) which had been cooled to 0 0C, the mixture was stirred at ambient temperature for 1 hour and then heated to 45 0C overnight. The mixture was poured into the mixture of ice and water. The precipitate was isolated, washed with water and dried. Recrystallization from acetic acid to give the title compound 0303 (14.1 g, 62.7%). 1H NMR (DMSO-J6): delta 8.00 (s, IH), 8.27 (s, IH), 8.65 (s, IH), 12.70 (s, IH).
62.7%	With sulfuric acid; nitric acid; at 0 - 45℃;	Step 22b. 7-Chloro-6-nitroquinazolin-4(3H)-one (compound 0303) Compound 0302 (18.0 g, 100 mmol) was added portionwise to a stirred mixture of concentrated sulfuric acid (60 mL) and fuming nitric acid (60 mL) which had been cooled to 0 C., the mixture was stirred at ambient temperature for 1 hour and then heated to 45 C. overnight. The mixture was poured into the mixture of ice and water. The precipitate was isolated, washed with water and dried. Recrystallization from acetic acid to give the title compound 0303 (14.1 g, 62.7%). 1H NMR (DMSO-d6): delta 8.00 (s, 1H), 8.27 (s, 1H), 8.65 (s, 1H), 12.70 (s, 1H).
62.7%	With sulfuric acid; nitric acid; at 0 - 45℃;	Step 22b. 7-Chloro-6-nitroquinazolin-4(3H)-one (compound 0303); Compound 0302 (18.0 g, 100 mmol) was added portionwise to a stirred mixture of concentrated sulfuric acid (60 mL) and fuming nitric acid (60 mL) which had been cooled to 0 C., the mixture was stirred at ambient temperature for 1 hour and then heated to 45 C. overnight. The mixture was poured into the mixture of ice and water. The precipitate was isolated, washed with water and dried. Recrystallization from acetic acid to give the title compound 0303 (14.1 g, 62.7%). 1H NMR (DMSO-d6): delta 8.00 (s, 1H), 8.27 (s, 1H), 8.65 (s, 1H), 12.70 (s, 1H).
	With sulfuric acid; nitric acid;	Reference example 3: 7-chloro-6-nitro-4(3H)-quinazolone 7-Chloro-4(3H)-quinazolone (20.9 g, 0.116 mmol) obtained in Reference example 2 was dissolved in a mixed solution of concentrated sulfuric acid (45 ml) and fuming nitric acid (45 ml) and stirred at 80 C for 2 hours. After completion of the reaction, the reaction solution was cooled to room temperature and poured into ice water (900 ml). The precipitated solid was filtered off, and the filtered crude crystal was suspended in acetic acid (440 ml) and stirred at 80 C for 1 hour.
	With sulfuric acid; nitric acid; at 0 - 90℃; for 3h;	10g of the above 7-chloro-quinazolone was added into a mixed acid of concentrated sulphuric acid and fuming nitric acid (40ml) slowly in an ice-bath. Then the mixture was heated to 90 and reacted at this temperature for 3h. The clear solution formed was then poured into 300mL of ice-water carefully, and yellow solid was deposited, which was filtered, washed with water and redissolved into hot acetic acid, to deposit the crystalline of 6-nitro-7-chloro-quinazolone, which was collected and 6.50g of the product was achieved.
	With sulfuric acid; nitric acid; at 0 - 90℃; for 3h;	10 g of the above 7-chloro-quinazolone was added into a mixed acid of concentrated sulphuric acid and fuming nitric acid (40 ml) slowly in an ice-bath. Then the mixture was heated to 90 C. and reacted at this temperature for 3 h. The clear solution formed was then poured into 300 mL of ice-water carefully, and yellow solid was deposited, which was filtered, washed with water and redissolved into hot acetic acid, to deposit the crystalline of 6-nitro-7-chloro-quinazolone, which was collected and 6.50 g of the product was achieved.
	With sulfuric acid; nitric acid; at 90℃; for 1h;Cooling with ice;	The compound BB2 under 10g ice bath was slowly added concentrated sulfuric acid and fuming nitric acid (20ml: 20ml) mixed acid, the addition is complete warm to 90 C, for about 1 hour. The reaction solution was poured into 300ml of ice water, the precipitated solid was collected by filtration and the solid was the crude compound 12g BB3.

References: [1]Medicinal Chemistry Research,2013,vol. 22,p. 4096 - 4109.
[2]European Journal of Medicinal Chemistry,2018,vol. 147,p. 227 - 237.
[3]Patent: CN108484574,2018,A .Location in patent: Paragraph 0133; 0134; 0135.
[4]Patent: CN103382182,2016,B .Location in patent: Paragraph 0272; 0273; 0276; 0277.
[5]Patent: WO2008/33747,2008,A2 .Location in patent: Page/Page column 129.
[6]Patent: US2009/76022,2009,A1 .Location in patent: Page/Page column 74.
[7]Patent: US2009/111772,2009,A1 .Location in patent: Page/Page column 73.
[8]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 545 - 548.
[9]Patent: EP1229025,2002,A1 .
[10]Patent: EP1990337,2008,A1 .Location in patent: Page/Page column 11.
[11]Patent: US2008/300248,2008,A1 .Location in patent: Page/Page column 7.
[12]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 7988 - 7998.
[13]Patent: CN103570738,2016,B .Location in patent: Paragraph 0303; 0304; 0307.

13
[ 155899-66-4 ]
[ 53449-14-2 ]
[ 395066-45-2 ]

References: [1]Tetrahedron,2001,vol. 57,p. 9049 - 9053.

14
[ 75-04-7 ]
[ 53449-14-2 ]
[ 168761-50-0 ]

References: [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925.

15
[ 109-86-4 ]
[ 53449-14-2 ]
[ 1012057-58-7 ]

Yield	Reaction Conditions	Operation in experiment
88%	With sodium; at 0 - 90℃; for 24h;	Sodium (2.07 g, 90 mmol) was added to 2-methoxyethanol (125 mL) at 0 0C until sodium was dissolved. Compound 0303 (6.77 g, 30.0 mmol) was added to the solution. The mixture was stirred at 90 0C for 24 hours and was then adjusted to pH7 by acetic acid. Water (50 mL) was added to the mixture and resulting yellow precipitate was isolated, washed with water and dried to provide the title compound 0304-68 as a yellow solid (7.003 g, 88%): LCMS: 266 [M+ 1] +. Step 28b. 4-Chloro-7-(2-methoxyethoxy)-6-nitroquinazoline (compound 0305-68) A mixture of product 0304-68 (5.30 g, 20.0 mmol) and phosphoryl trichloride (50 mL) was stirred at reflux for 5 hours. When a clear solution was obtained, the excessive phosphoryl trichloride was removed under reduced pressure. The residue was dissolved in ethyl acetate (100 mL) and the organic layer was washed in turn with water (30 mLx2), aqueous NaHCO3 solution (20 mLx2) and brine (20 mLxl), dried over sodium sulfate, filtered and evaporated to give the title product 0305-68 as a yellow solid (5.31 g, 94%): LCMS: 284 [M+ 1] +.
88%		Step 28a. 7-(2-Methoxyethoxy)-6-nitroquinazolin-4(3H)-one (compound 0304-68) Sodium (2.07 g, 90 mmol) was added to 2-methoxyethanol (125 mL) at 0 C. until sodium was dissolved. Compound 0303 (6.77 g, 30.0 mmol) was added to the solution. The mixture was stirred at 90 C. for 24 hours and was then adjusted to pH7 by acetic acid. Water (50 mL) was added to the mixture and resulting yellow precipitate was isolated, washed with water and dried to provide the title compound 0304-68 as a yellow solid (7.003 g, 88%): LCMS: 266 [M+1]+.
88%		Example 28Preparation of N1-(4-(3-chloro-4-fluorophenylamino)-7-(2-methoxyethoxy)quinazolin-6-yl)-N5-hydroxyglutaramide (Compound 68)Step 28a. 7-(2-Methoxyethoxy)-6-nitroquinazolin-4(3H)-one (compound 0304-68); Sodium (2.07 g, 90 mmol) was added to 2-methoxyethanol (125 mL) at 0 C. until sodium was dissolved. Compound 0303 (6.77 g, 30.0 mmol) was added to the solution. The mixture was stirred at 90 C. for 24 hours and was then adjusted to pH7 by acetic acid. Water (50 mL) was added to the mixture and resulting yellow precipitate was isolated, washed with water and dried to provide the title compound 0304-68 as a yellow solid (7.003 g, 88%): LCMS: 266 [M+1]+.

References: [1]Patent: WO2008/33747,2008,A2 .Location in patent: Page/Page column 135.
[2]Patent: US2009/76022,2009,A1 .Location in patent: Page/Page column 77.
[3]Patent: US2009/111772,2009,A1 .Location in patent: Page/Page column 75.

16
[ 53449-14-2 ]
[ 168761-51-1 ]

References: [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925.

17
[ 53449-14-2 ]
[ 205259-32-1 ]

References: [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925.

18
[ 53449-14-2 ]
[ 205259-13-8 ]

References: [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925.

19
[ 53449-14-2 ]
[ 205258-08-8 ]

References: [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925.

20
[ 53449-14-2 ]
[ 205255-48-7 ]

References: [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925.

21
[ 53449-14-2 ]
3-ethyl-1-methyl-8-piperazin-1-yl-1,3-dihydro-imidazo[4,5-<i>g</i>]quinazolin-2-one [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925.

22
[ 53449-14-2 ]
[ 633308-48-2 ]

References: [1]Chemical and pharmaceutical bulletin,2003,vol. 51,p. 1109 - 1112.

23
[ 53449-14-2 ]
[ 633308-49-3 ]

References: [1]Chemical and pharmaceutical bulletin,2003,vol. 51,p. 1109 - 1112.

24
[ 53449-14-2 ]
[ 633308-50-6 ]

References: [1]Chemical and pharmaceutical bulletin,2003,vol. 51,p. 1109 - 1112.

25
[ 53449-14-2 ]
4-(6-amino-7-ethylamino-quinazolin-4-yl)-piperazine-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925.

26
[ 53449-14-2 ]
[ 205259-33-2 ]

References: [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925.

27
[ 53449-14-2 ]
[ 205264-32-0 ]

References: [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925.

28
[ 53449-14-2 ]
[ 205259-34-3 ]

References: [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925.

29
[ 53449-14-2 ]
[ 633308-51-7 ]

References: [1]Chemical and pharmaceutical bulletin,2003,vol. 51,p. 1109 - 1112.

30
[ 53449-14-2 ]
[ 633308-52-8 ]

References: [1]Chemical and pharmaceutical bulletin,2003,vol. 51,p. 1109 - 1112.

31
[ 53449-14-2 ]
4-(N,N-methylpiperonylamino)-6-nitro-7-(1-piperazino)quinazoline [ No CAS ]

References: [1]Chemical and pharmaceutical bulletin,2003,vol. 51,p. 1109 - 1112.

32
[ 53449-14-2 ]
4-(N,N-ethylpiperonylamino)-6-nitro-7-(1-piperazino)quinazoline [ No CAS ]

References: [1]Chemical and pharmaceutical bulletin,2003,vol. 51,p. 1109 - 1112.

33
[ 53449-14-2 ]
N-Benzyl-4-(1,3-dihydro-3-ethyl-1-methyl-2-oxo-2H-imidazo[4,5-g]quinazolin-8-yl)-1-piperazinethiocarboxamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925.

34
[ 53449-14-2 ]
6-nitro-4-(N,N-n-propylpiperonylamino)-7-(1-piperazino)quinazoline [ No CAS ]

References: [1]Chemical and pharmaceutical bulletin,2003,vol. 51,p. 1109 - 1112.

35
[ 53449-14-2 ]
4-(3-Ethyl-3H-1,2,3-triazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4910 - 4925.

Historical Records

Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

Related Functional Groups of
[ 53449-14-2 ]

Chlorides

A138791 [6958-39-0]

6,7-Dichloroquinazolin-4(3H)-one

Similarity: 0.78

A109626 [17518-98-8]

7-Bromo-6-chloroquinazolin-4(3H)-one

Similarity: 0.69

A219265 [16588-34-4]

4-Chloro-3-nitrobenzaldehyde

Similarity: 0.69

A153370 [858238-17-2]

7-Chloro-6-methoxyquinazolin-4(3H)-one

Similarity: 0.67

A488469 [35982-55-9]

6-Chloro-2-(trifluoromethyl)quinazolin-4(3H)-one

Similarity: 0.67

Amides

A264952 [6943-17-5]

6-Nitroquinazolin-4(3H)-one

Similarity: 0.84

A327570 [20872-93-9]

7-Nitroquinazolin-4(3H)-one

Similarity: 0.83

A138791 [6958-39-0]

6,7-Dichloroquinazolin-4(3H)-one

Similarity: 0.78

A145794 [17329-31-6]

6-Aminoquinazolin-4(3H)-one

Similarity: 0.70

A109626 [17518-98-8]

7-Bromo-6-chloroquinazolin-4(3H)-one

Similarity: 0.69

Nitroes

A264952 [6943-17-5]

6-Nitroquinazolin-4(3H)-one

Similarity: 0.84

A327570 [20872-93-9]

7-Nitroquinazolin-4(3H)-one

Similarity: 0.83

A134329 [162012-69-3]

7-Fluoro-6-nitroquinazolin-4(3H)-one

Similarity: 0.73

A219265 [16588-34-4]

4-Chloro-3-nitrobenzaldehyde

Similarity: 0.69

A116233 [1027929-81-2]

7-Fluoro-8-nitroquinazolin-4(3H)-one

Similarity: 0.69

Related Parent Nucleus of
[ 53449-14-2 ]

Quinazolines

A264952 [6943-17-5]

6-Nitroquinazolin-4(3H)-one

Similarity: 0.84

A327570 [20872-93-9]

7-Nitroquinazolin-4(3H)-one

Similarity: 0.83

A138791 [6958-39-0]

6,7-Dichloroquinazolin-4(3H)-one

Similarity: 0.78

A134329 [162012-69-3]

7-Fluoro-6-nitroquinazolin-4(3H)-one

Similarity: 0.73

A145794 [17329-31-6]

6-Aminoquinazolin-4(3H)-one

Similarity: 0.70

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H226	Flammable liquid and vapour
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
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H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
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H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 53449-14-2

{[proInfo.proName]}

CAS No.: 53449-14-2

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[ 53449-14-2 ]

Chlorides

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[ 53449-14-2 ]

Quinazolines

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{[proInfo.proName]}

CAS No.: 53449-14-2

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CAS No.: 53449-14-2

Alternative Products

Product Details of [ 53449-14-2 ]

Safety of [ 53449-14-2 ]

Computational Chemistry of [ 53449-14-2 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 53449-14-2 ]

[ 53449-14-2 ] Synthesis Path-Downstream 1~35

Related Products

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Technical Information

Categories

Related Functional Groups of [ 53449-14-2 ]

Chlorides

Amides

Nitroes

Related Parent Nucleus of [ 53449-14-2 ]

Quinazolines

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Related Functional Groups of
[ 53449-14-2 ]

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[ 53449-14-2 ]