53554-29-3|Ethyl 2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxylate| Ambeed

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Quality Control of [ 53554-29-3 ] Purity: 95% SDS Specification

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Product Details of [ 53554-29-3 ]

CAS No. :	53554-29-3
Formula :	C₈H₁₀N₂O₃S
M.W :	214.24
SMILES Code :	O=C(C1=CN=C(SC)NC1=O)OCC
MDL No. :	MFCD00023234
InChI Key :	HDIWKNXVBQPJCO-UHFFFAOYSA-N
Pubchem ID :	239049

Safety of [ 53554-29-3 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 53554-29-3 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	6
Fraction Csp3	0.38
Num. rotatable bonds	4
Num. H-bond acceptors	4.0
Num. H-bond donors	1.0
Molar Refractivity	52.67
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	97.35 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.6
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	0.65
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.67
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.	0.38
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	1.77
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.01

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.63
Solubility	5.01 mg/ml ; 0.0234 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.27
Solubility	1.15 mg/ml ; 0.00537 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	-2.55
Solubility	0.609 mg/ml ; 0.00284 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	No
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.	-7.15 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	0.0 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)	2.01

Application In Synthesis of [ 53554-29-3 ]

* 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 [ 53554-29-3 ]

[ 53554-29-3 ] Synthesis Path-Downstream 1~35

1
[ 124-40-3 ]
[ 53554-29-3 ]
[ 54127-88-7 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

2
[ 74-89-5 ]
[ 53554-29-3 ]
[ 84331-97-5 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

4
[ 2986-19-8 ]
[ 87-13-8 ]
[ 53554-29-3 ]

Yield	Reaction Conditions	Operation in experiment
99.7%		S1, methylthiourea sulfate(75.2g, 0.4mol)Add to a mass fraction of 16% NaOH (250 mL, 1.18 mol) and stir for 30 min.Then diethyl ethoxymethylenemalonate (103.4 g, 0.48 mol)Soluble in 160mL of ethanol and slowly drip into the reaction solution,After the completion of the dropwise addition, the reaction was carried out at room temperature for 10 hours, when a large amount of white solid precipitated,Pumping,Washed,Drying in vacuo gave a white solid (84.7 g, 99.7%);
87.6%	With sodium ethanolate; In ethanol; at 20℃; for 3h;	To a solution of 2-ethoxymethylenemalonic acid diethyl ester (59.0 g, 273 mmol) in EtOH (300 mL) was added 2-methyl-isothiourea (41.5 g, 150 mmol) in an ice-H2O bath. An EtOHic solution of EtONa (2M, 300 mL) was added dropwise maintaining the reaction temperature under 5 C. The mixture was warmed to RT and stirred for 3h. After standing overnight, the solvent was removed under reduced pressure and the residue was dissolved in H2O (800 mL) at 0 C. The solution was acidified to pH 3 with cone. HCl and the precipitate collected by filtration and air-dried to yield 4-hydroxy-2- methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester as a white solid (50.8 g, 87.6% yield).

References: [1]Patent: CN108707141,2018,A .Location in patent: Paragraph 0027; 0028; 0029; 0038; 0047.
[2]Patent: WO2006/71940,2006,A2 .Location in patent: Page/Page column 354.
[3]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 1645 - 1648.

5
[ 53554-29-3 ]
[ 5909-24-0 ]

Yield	Reaction Conditions	Operation in experiment
92%	With thionyl chloride; at 60℃; for 3h;	Ethyl 4-hydroxy-2-methylthiopyrimidine-5-carboxylate (30 g, 140 mmol) was added to a three-vial flask.Add 20g of thionyl chloride (168mmol)The reaction was heated to 60C for 3 hours. After the reaction was complete, it was cooled to 0-5C. 100 ml of water was added and crystallized at 0-5C for 1-2 hours. The mixture was filtered and vacuum dried at 50C to give 30.1 g of white solid product. Yield 92 %, pure 99.8%,
77%	With N,N-diethylaniline; trichlorophosphate; for 5h;Heating / reflux;	A mixture of 4-hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylic acid ethyl ester (50 g, 0.234 mmol), POC13 (110 mL, 1.17 mmol) and diethylamide (70 mL, 0.28 mmol) was refluxed for 5h. The solvent was removed under vacuum and the residue was dissolved in ice H2O and cautiously neutralized with aqueous NaHCO3. After extraction with EtOAc (3x400 mL), the organic extracts were combined, dried and concentrated to give 4-chloro-2- (methylsulfanyl)pyrimidine-5-carboxylic acid ethyl ester as a yellow solid (42 g, 77% yield).
77%	With trichlorophosphate; In acetonitrile; for 6h;Reflux;	the ethyl 4-hydroxy-2-methylsulfanyl-5-carboxylate obtained in the step S1 (55.6 g, 0.26 mol) was added to 150 mL of acetonitrile.Stir for 25min,Slowly add 135 mL of POCl3 to the reaction solution.After the addition is completed,The reaction solution was heated to reflux for 6 h.Then the reaction solution is slightly cold,The reaction solution was concentrated and the residue was poured into an ice water mixture and stirred.Adjust the pH of the reaction solution to neutral with saturated sodium bicarbonate solution.When a large amount of white solid precipitates, suction filtration is performed.The filter cake is used in turn (135mL × 3),Anhydrous ethanol (30 mL × 3) was rinsed.Then dried in vacuo to give a white solid (47.8 g, 77%);

40%	With trichlorophosphate; at 10 - 65℃; for 7h;	Step 2. Preparation of 4-chloro-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester (B19-2): Neat POCl3 (120 mL) was cooled to 10 C. and treated portion-wise over 4 hours with B19-1 (50 g, 232 mmol) without exceeding a temperature of 25 C. The mixture was then heated at 65 C. After 3 hours the mixture was cooled to 10 C., poured into crushed ice (350 g), treated drop-wise with water (676 mL) under vigorous stirring. The resultant solids were collected and dried under reduced pressure to provide B19-2 as a pale yellow solid. Yield: 22 g, 40%. 1H NMR (CDCl3): delta 8.95 (s, 1H), 4.44 (q, 2H), 2.62 (s, 3H) and 1.42 (t, 3H).
	With trichlorophosphate; In toluene; at 55 - 105℃; for 4h;	The wet solid obtained in step-a) was dissolved in toluene (800 ml) by heating the reaction mixture to 85-90C. The reaction mixture was kept aside for 15 minutes and both the organic and aqueous layers were separated. The organic layer was heated to 110-115C to remove water from it. Cooled the reaction mixture to 55-60C. Phosphoryl chloride (106.36 g) was added to the organic layer at 55-60C, heated the reaction mixture to 100-105C and then stirred for 4 hours. The reaction mixture was cooled to 0-5C and then quenched with water at a temperature below 40C. The reaction mixture was heated to 40-45 C and separated both the organic and aqueous layers. The organic layer was washed with 5% sodium carbonate solution followed by water. The organic layer containing the title compound is taken to the next step.

References: [1]Patent: CN108101853,2018,A .Location in patent: Paragraph 0015-0018.
[2]Patent: WO2006/71940,2006,A2 .Location in patent: Page/Page column 354.
[3]Patent: CN108707141,2018,A .Location in patent: Paragraph 0027; 0030; 0039; 0048.
[4]Patent: US2009/54395,2009,A1 .Location in patent: Page/Page column 45-46.
[5]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 1645 - 1648.
[6]Patent: WO2015/1567,2015,A1 .Location in patent: Page/Page column 24; 25.
[7]Journal of the Chinese Chemical Society,2018,vol. 65,p. 445 - 451.

6
[ 53554-29-3 ]
[ 117147-06-5 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 1645 - 1648.

7
[ 53554-29-3 ]
4-(3-methyl-2,5-dioxo-2,5-dihydro-pyrrol-1-ylamino)-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 1645 - 1648.

8
[ 53554-29-3 ]
[ 72419-31-9 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

9
[ 53554-29-3 ]
[ 54127-87-6 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

10
[ 53554-29-3 ]
[ 72411-80-4 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

11
[ 53554-29-3 ]
[ 84332-25-2 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

12
[ 53554-29-3 ]
[ 72418-34-9 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

13
[ 53554-29-3 ]
[ 84332-26-3 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

14
[ 53554-29-3 ]
[ 72411-90-6 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

15
[ 53554-29-3 ]
[ 72419-45-5 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

16
[ 53554-29-3 ]
[ 72418-39-4 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

17
[ 53554-29-3 ]
[ 84332-24-1 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

18
[ 53554-29-3 ]
[ 72418-37-2 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

19
[ 53554-29-3 ]
[ 72412-04-5 ]

References: [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 437 - 444.

20
[ 496-15-1 ]
[ 53554-29-3 ]
[ 334703-29-6 ]

Yield	Reaction Conditions	Operation in experiment
77%	In ethanol;	Reference Example 2-1 ethyl 4-hydroxy-2-(2,3-dihydro-1H-indol-1-yl)-5-pyrimidinecarboxylate To a solution of indoline (3.58 g, 30 mmol) in ethanol (50 mL) was added <strong>[53554-29-3]ethyl 2-methylthio-4-hydroxypyrimidine-5-carboxylate</strong> (5.35 g, 25 mmol) and the mixture was heated under reflux for 18 h. The reaction mixture was allowed to cool to room temperature and the precipitated crystals were collected by filtration. The crystals were washed several times with cold ethanol and dried to give the title compound (5.5 g, 77%) as crystals.

References: [1]Patent: EP1223170,2002,A1 .

21
[ 14527-26-5 ]
[ 87-13-8 ]
[ 53554-29-3 ]

Yield	Reaction Conditions	Operation in experiment
61%	With hydrogenchloride; sodium hydroxide; In ethanol;	Reference Example 1 ethyl 2-methylthio-4-hydroxypyrimidine-5-carboxylate To a 4N sodium hydroxide solution (200 mL) was added S-methylisothioureasulfate (55.6 g, 0.2 mol), and after stirring for 30 min, at room temperature a solution of diethyl ethoxymethylenemalonate (80.8 mL, 0.35 mol) in ethanol (100 mL) was dropwise added slowly over 1 h. After stirring for 18 h, the precipitated crystals were collected by filtration, washed several times with cold ethanol and the obtained crystals were added to 1N hydrochloric acid (300 mL). The mixture was stirred for 30 min and the precipitated crystals were collected by filtration, washed several times with cold water and dried with heating under vacuum to give the title compound (26 g, 61%) as crystals. 1H-NMR (delta ppm, CDCl3): 1.42 (3H, t, J=7.0 Hz), 2.60 (3H, s), 4.44 (2H, q, J=7.0 Hz), 8.76 (1H, s), 13.25 (1H, br)

References: [1]Patent: EP1223170,2002,A1 .

22
[ 2916-68-9 ]
[ 53554-29-3 ]
[ 866884-82-4 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 5472 - 5477.

23
[ 53554-29-3 ]
C₁₃H₁₀Cl₃N₃O₂ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1051 - 1055.

24
[ 53554-29-3 ]
[ 1421766-31-5 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1051 - 1055.

25
[ 53554-29-3 ]
[ 1421766-32-6 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1051 - 1055.

26
[ 53554-29-3 ]
[ 1421766-33-7 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1051 - 1055.

27
[ 53554-29-3 ]
[ 1421766-34-8 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1051 - 1055.

28
[ 53554-29-3 ]
[ 1421766-35-9 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1051 - 1055.

29
[ 53554-29-3 ]
C₁₉H₂₃Cl₂N₅O₂ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1051 - 1055.

30
[ 53554-29-3 ]
C₁₆H₁₆Cl₂N₄O₃ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1051 - 1055.

31
[ 53554-29-3 ]
C₁₇H₁₇Cl₂N₅O₃ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1051 - 1055.

32
[ 53554-29-3 ]
C₁₅H₁₆Cl₂N₄O₃ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1051 - 1055.

33
[ 53554-29-3 ]
C₁₅H₁₄Cl₂N₄O₄ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1051 - 1055.

34
[ 53554-29-3 ]
[ 1421766-21-3 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1051 - 1055.

35
[ 53554-29-3 ]
[ 1421766-22-4 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 1051 - 1055.

Historical Records

Technical Information

• Acyl Group Substitution • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Ester Cleavage • Hydride Reductions • Lawesson's Reagent • Nucleophilicity of Sulfur Compounds • Oxidation States of Sulfur Compounds • Preparation of Amines • Reactions of Amines • Reactions with Organometallic Reagents • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes

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[ 53554-29-3 ]

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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
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
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
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
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.: 53554-29-3

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CAS No.: 53554-29-3

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[ 53554-29-3 ] Synthesis Path-Downstream 1~35

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[ 53554-29-3 ]

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{[proInfo.proName]}

CAS No.: 53554-29-3

{[proInfo.proName]}

CAS No.: 53554-29-3

Alternative Products

Product Details of [ 53554-29-3 ]

Safety of [ 53554-29-3 ]

Computational Chemistry of [ 53554-29-3 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 53554-29-3 ]

[ 53554-29-3 ] Synthesis Path-Downstream 1~35

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 53554-29-3 ]

Amides

Esters

Sulfides

Related Parent Nucleus of [ 53554-29-3 ]

Pyrimidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

Dissolution Calculator

Related Functional Groups of
[ 53554-29-3 ]

Related Parent Nucleus of
[ 53554-29-3 ]