[ CAS No. 171178-47-5 ] 6-Chloropyrido[3,4-d]pyrimidin-4(3H)-one

Cat. No.: A234191

2D 3D

Structure of 171178-47-5 * Storage: Inert atmosphere,Room Temperature

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Quality Control of [ 171178-47-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 171178-47-5 ]

Specification

Alternatived Products of [ 171178-47-5 ]

Product Details of [ 171178-47-5 ]

CAS No. :	171178-47-5	MDL No. :	MFCD11044635
Formula :	C₇H₄ClN₃O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBPUOYYUBFLNML-UHFFFAOYSA-N
M.W :	181.58	Pubchem ID :	135480525
Synonyms :

Calculated chemistry of [ 171178-47-5 ] Expand+

Safety of [ 171178-47-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 171178-47-5 ]

* 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 [ 171178-47-5 ]

[ 171178-47-5 ] Synthesis Path-Downstream 1~21

1
[ 171178-47-5 ]
[ 171178-48-6 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; N,N-dimethyl-formamide; for 16h;Reflux;	a) Method for synthesising P-1 a:; delta-amino^-chloro-isonicotinic acid (4 g, 23.18 mmol) is taken up in the form of the amide (50 ml.) and stirred for 12 h at 140 0C. The reaction mixture is cooled to RT and mixed with water. The precipitate formed is filtered off, washed with water and then dried at 60 0C for 24h in the vacuum drying cupboard.The intermediate product obtained, 6-chloro-3/-/-pyrido[3,4-c/]pyrimidin-4-one (745 mg, 4.1 mmol), is suspended in thionyl chloride (10 ml_), mixed with one drop of DMF and refluxed for 16 h. The excess thionyl chloride is distilled off. The residue is taken up in DCM, washed 1x with semisaturated NaHCC>;3 solution and saturated NaCI solution, dried on Na2SC>;4 and concentrated to dryness by rotary evaporation. The crude product P-1a is further used directly.
	With thionyl chloride; N,N-dimethyl-formamide; for 2h;Reflux;	Step 2: containing 20 ml sulfoxide chloride, 1.81 g of 6-chloro-pyrrolo [3,4-d] pyrimidin -4 (3H) - one (10 mmol) and dimethylformamide (catalytic amount ) was heated to reflux for 2 hours, the solvent evaporated the crude product was directly used in the next step without any further purification.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405
[2]Journal of Medicinal Chemistry,1996,vol. 39,p. 1823 - 1835
[3]Patent: WO2010/94695,2010,A1 .Location in patent: Page/Page column 35
[4]Journal of Medicinal Chemistry,2014,vol. 57,p. 3484 - 3493
[5]Patent: TWI525093,2016,B .Location in patent: Page/Page column 93

2
[ 77287-34-4 ]
[ 58483-95-7 ]
[ 171178-47-5 ]

Yield	Reaction Conditions	Operation in experiment
83.9%	at 140℃;Product distribution / selectivity;	Step (e): 6-CHLORO-3H-PYRIDO [3, 4-D] PYRIMIDIN-4-ONE A suspension of 5-amino-2-chloro-isonicotinic acid in formamide (240 mL) was heated at an internal temperature of 140°C overnight with stirring. The mixture was cooled to room temperature, diluted with water (600mL), and stirred for 1 hour. The resulting solid was collected by filtration, washed with water, and dried to give 17. 20g of 6-chloro-3H-pyrido [3, 4-d] PYRIMIDIN-4-ONE as a brown solid (83. 9percent yield). 1H NMR (400 MHz, DMSO-D6) d ppm 7.9 (s, 1H), 8.2 (s, 1H), 8.9 (s, 1H), 12.7 (bs, 1H) MS (APCI) M+1 = 182.0
	at 140℃; for 12h;	a) Method for synthesising P-1 a:; delta-amino^-chloro-isonicotinic acid (4 g, 23.18 mmol) is taken up in the form of the amide (50 ml.) and stirred for 12 h at 140 0C. The reaction mixture is cooled to RT and mixed with water. The precipitate formed is filtered off, washed with water and then dried at 60 0C for 24h in the vacuum drying cupboard.The intermediate product obtained, 6-chloro-3/-/-pyrido[3,4-c/]pyrimidin-4-one (745 mg, 4.1 mmol), is suspended in thionyl chloride (10 ml_), mixed with one drop of DMF and refluxed for 16 h. The excess thionyl chloride is distilled off. The residue is taken up in DCM, washed 1x with semisaturated NaHCC>;3 solution and saturated NaCI solution, dried on Na2SC>;4 and concentrated to dryness by rotary evaporation. The crude product P-1a is further used directly.

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1996,p. 2221 - 2226
[2]Patent: WO2005/16926,2005,A1 .Location in patent: Page/Page column 116
[3]Journal of Medicinal Chemistry,2014,vol. 57,p. 3484 - 3493
[4]Patent: WO2010/94695,2010,A1 .Location in patent: Page/Page column 35

3
[ 3473-63-0 ]
[ 58483-95-7 ]
[ 171178-47-5 ]

Yield	Reaction Conditions	Operation in experiment
92%	In 2-methoxy-ethanol; for 18h;Heating / reflux;Product distribution / selectivity;	Step (e) 6-Chloro-3H-pyrido [3,4-d] pyrimidin-4-one A 1 L round bottomed flask was charged with 5-amino-2-chloro- isonicotinic acid (69.5 g, 0.40 moles), formamidine acetate (84 g, 0.81 moles, 2 mole equivalents), and 600 mL of methoxyethanol. The resulting solution was heated at reflux for 18 hours. After cooling to 5°C, a precipitate was collected by filtration, washed twice with methoxyethanol, and dried overnight in the vacuum oven at 45°C. The reaction yielded 67 g (92percent total yield) of 6-chloro-3H- pyrido [3, 4-D] PYRIMIDIN-4-ONE as a tan solid that was sufficiently pure by NMR to use in the next reaction. 8H (DMSO) 12.70 (1 H, s), 8.86 (1 H, d), 8. 19 (1 H, s), 7.93 (1 H, d) MS [M+H3+ 182

Reference： [1]Patent: WO2005/16926,2005,A1 .Location in patent: Page/Page column 123-124
[2]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405

4
[ 124-40-3 ]
[ 171178-47-5 ]
[ 189680-98-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405

5
[ 5326-23-8 ]
[ 171178-47-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405

6
[ 171178-47-5 ]
[ 189680-99-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405

7
[ 171178-47-5 ]
[ 202272-67-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405

8
[ 171178-47-5 ]
[ 202272-97-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405

9
[ 171178-47-5 ]
GW₂₉₇₄ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405
[2]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405

10
[ 171178-47-5 ]
N₄-(1-Benzyl-1H-indol-5-yl)-N₆,N₆-dimethyl-pyrido[3,4-d]pyrimidine-4,6-diamine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405
[2]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405

11
[ 171178-47-5 ]
[ 202272-71-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405

12
[ 171178-47-5 ]
N₄-(2-Benzyl-1H-benzimidazol-5-yl)-N₆,N₆-dimethyl-pyrido[3,4-d]-pyrimidine-4,6-diamine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405
[2]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405

13
[ 171178-45-3 ]
[ 171178-47-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405
[2]Journal of the Chemical Society. Perkin transactions I,1996,p. 2221 - 2226

14
[ 171178-46-4 ]
[ 171178-47-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 1401 - 1405
[2]Journal of the Chemical Society. Perkin transactions I,1996,p. 2221 - 2226

15
[ 5350-93-6 ]
[ 171178-47-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1996,p. 2221 - 2226

16
[ 171178-47-5 ]
4-(3-bromoanilino)-6-chloropyrido[3,4-d]pyrimidine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 1823 - 1835

17
[ 456-42-8 ]
[ 171178-47-5 ]
[ 602167-17-9 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In DMF (N,N-dimethyl-formamide); at 20℃;	The starting material, <strong>[171178-47-5]6-chloro-3H-pyrido[3,4-d]pyrimidin-4one</strong> (710 mg, 3.92 mmol, prepared according to J. Chem. Soc., Perkin Trans. 1996, 1, 2221) is dissolved in DMF (20 ml). Cs2CO3 (1.66 g, 5.1 mmol) and 3-flurobenzylchloride (737 mg, 5.1 mmol) are added subsequently. The reaction is stirred at room temperature overnight, poured into water. After extraction with CH2Cl2, the organic layer is washed with H2O and brine, dried (Na2SO4) and filtered. After removal of the solvents, the residue is purified via a flash chromatography to give the product as a white solid. [00494] MS (APCI), M/z 290.0 (M+1). [00495] N.M.R (CDCl3) 1H delta(ppm) 8.92 (s, 1H), 8.10 (d, J=9.6 Hz, 2H), 7.0-7.4 (m, 5H). 5.17 (m, 2H).

Reference： [1]Patent: US6747147,2004,B2 .Location in patent: Page column 44

18
[ 67-56-1 ]
[ 201230-82-2 ]
[ 171178-47-5 ]
[ 845639-87-4 ]

Yield	Reaction Conditions	Operation in experiment
88.3%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triethylamine; at 100℃; under 25858.1 Torr; for 14h;	COMPOUND EXAMPLE 16 Trans-4- [6- (4-HYDROXY-3-METHOXY-BENZYLCARBAMOYL)-4-OXO-4H-PYRIDO [3,4- d] pyrimidin-3-ylmethyl] -cyclohexanecarboxylic acid Step (a): 4-oxo-3, 4-dihydro-pyrido [3, 4-D] PYRIDINE-6-CARBOXYLIC acid methyl ester A solution of 6-chloro-3H-pyrido [3,4-d] pyrimidin-4-one (20.76g, 114. 3mmol), in 350mL of methanol was treated with triethylamine (39.8mL, 286MMOL), and dppf-PdC12 (1.87g, 2. 29MMOL), and the mixture was heated at 100C under 500psi of CO for 14 hours. The reaction mixture was cooled to room temperature. The resulting solid was collected by filtration, washed with methanol, washed with ethyl acetate, and dried to give 20.72g of 4-oxo-3,4- dihydro-pyrido [3, 4-D] PYRIDINE-6-CARBOXYLIC acid methyl ester as a gray solid (88. 3% yield). 1H NMR (400 MHz, DMSO-D6) delta (ppm) 3.9 (s, 3H), 8.3 (s, 1H), 8.5 (s, 1H), 9.1 (s, 1H), 12.8 (bs, 1H) MS (APCI) M + 1 = 206. 1

Reference： [1]Patent: WO2005/16926,2005,A1 .Location in patent: Page/Page column 142

19
[ 58483-95-7 ]
[ 171178-47-5 ]

Yield	Reaction Conditions	Operation in experiment
86%	In formamide;	6-Chloro-3H-pyrido[3,4-d]pyrimidin-4-one. A solution of 5-amino-2-chloropyridine-4-carboxylic acid (8.1 g, 4.7 mmol) in formamide (100 mL) is stirred at 140° C. for 12 h. Dilution of the cooled mixture with water gives a precipitate of 6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one (7.3 g, 86percent yield). 1 H NMR (DMSO) delta 12.73 (1H, m), 8.90 (1H, d, J=0.7 Hz), 8.23 (1H, s), 7.97 (1H, d, J=0.7 Hz).

Reference： [1]Patent: US5654307,1997,A

20
[ 121579-86-0 ]
[ 171178-47-5 ]
[ 845639-56-7 ]

Reference： [1]Journal of Medicinal Chemistry,2008,vol. 51,p. 835 - 841

21
[ 108052-76-2 ]
[ 171178-47-5 ]
[ 845639-56-7 ]

Yield	Reaction Conditions	Operation in experiment
98%		Step (F) : 4- (6-CHLORO-4-OXO-4H-PYRIDO [3, 4-D] PYRIMIDIN-3-YLMETHYL)-BENZOIC acid tert-butyl ester A 2 L round bottomed flask was charged with 6-chloro-3H-pyrido [3,4- D] PYRIMIDIN-4-ONE (61.9 g, 0.34 moles), CS2CO3 (155 g, 0. 48 moles, 1.4 mole equivalents), and 900 mL of DMF. The slurry was stirred for 5 minutes, then t- butyl-4-bromomethylbenzoate (129 g, 0.48 moles, 1.4 mole equivalents) was added, and stirring of the resulting thick slurry was continued. After 15 minutes HPLC (C18,4 : 1/CH3CN : 0. 1% TFA, 254 nm, 1 ML/MIN) showed less than 3% of 6-chloro-3H-pyrido [3,4-d] PYRIMIDIN-4-ONE remained. After 30 minutes the reaction was complete. Added 450 mL of H20 to the slurry, and collected the resulting solid by filtration. The solid was washed twice with 2: 1/DMF: H20, once with H2O, and dried overnight in the vacuum oven at 45C. The reaction yielded 124 g (98% total) OF 4- (6-CHLORO-4-OXO-4H-PYRIDO [3,4-d] pyrimidin-3- ylmethyl) -benzoic acid tert-butyl ester as a white solid that was 99% pure by HPLC. OH (DMSO) 8.94 (1 H, d), 8. 71 (1 H, s), 7.99 (1 H, d), 7. 83 (2 H, d), 7.45 (2 H, d), 5.26 (2 H, s), 1.49 (9 H, s) MS [M+H] + 372 HPLC 99.02%, RT 2. 90 min ; YMC Pack Pro C18 4. 6X150 mm, 3F ; A: 0.05% TFA in H2O, B: 0. 05% TFA in CH3CN ; 10% B to 95% B over 15 minutes, hold for 5 minutes; X 240 nm, 1 ml/min

Reference： [1]Patent: WO2005/16926,2005,A1 .Location in patent: Page/Page column 124

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Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Chan-Lam Coupling Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • General Reactivity • Grignard Reaction • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

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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

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.17
TPSA :	58.64 Å²

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.98 cm/s

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.08

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Log S (ESOL) :	-1.96
Solubility :	1.99 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	7.14 mg/ml ; 0.0393 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0604 mg/ml ; 0.000333 mol/l
Class :	Soluble

[ CAS No. 171178-47-5 ] 6-Chloropyrido[3,4-d]pyrimidin-4(3H)-one

Quality Control of [ 171178-47-5 ]

Related Doc. of [ 171178-47-5 ]

Product Details of [ 171178-47-5 ]

Calculated chemistry of [ 171178-47-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 171178-47-5 ]

Application In Synthesis of [ 171178-47-5 ]

[ 171178-47-5 ] Synthesis Path-Downstream 1~21

Technical Information