[ CAS No. 771-81-3 ] {[proInfo.proName]}

Name: 771-81-3|4-Amino-2-(methylthio)pyrimidine-5-carboxylic acid|98%
Brand: Ambeed
SKU: A334798
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Quality Control of [ 771-81-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 771-81-3 ]

Product Details of [ 771-81-3 ]

CAS No. :	771-81-3	MDL No. :	MFCD00186102
Formula :	C₆H₇N₃O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOBVZYNKWONVRH-UHFFFAOYSA-N
M.W :	185.20	Pubchem ID :	22134738
Synonyms :

Calculated chemistry of [ 771-81-3 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.12
TPSA :	114.4 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.55 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (Ali) :	-2.76
Solubility :	0.32 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	12.6 mg/ml ; 0.0682 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Safety of [ 771-81-3 ]

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

Application In Synthesis of [ 771-81-3 ]

* 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.

Upstream synthesis route of [ 771-81-3 ]
Downstream synthetic route of [ 771-81-3 ]

[ 771-81-3 ] Synthesis Path-Upstream 1~6

1
[ 771-81-3 ]
[ 588-36-3 ]

Yield	Reaction Conditions	Operation in experiment
83%	With sodium hydroxide In tetrahydrofuran; diethyl ether; water; ethyl acetate	Step 2.2 Preparation of4-amino-2-methylthiopyrimidine-5-methanol To a 0° C. solution of lithium aluminum hydride (175 mL, 175 mmol) in diethyl ether was added dropwise a solution of 4-amino-2-methylthiopyrimidine-5-carboxylate (34.7 g, 163 mmol) in 500 mL of dry tetrahydrofuran over a period of 1.5 hours. The reaction mixture was slowly warmed to ambient temperature and then cooled back to 0° C. before carefully quenching with 7 mL of water, 7 mL of 2 M sodium hydroxide solution, followed by 14 mL of water. The resulting suspension was filtered and the residue was washed with 2*300 mL of ethyl acetate. The filtrates were combined and concentrated to give 23.0 g (83percent) of 4-amino-2-methylthiopyrimidine-5-methanol as a white solid.

Reference： [1] Patent: US2002/55513, 2002, A1,

2
[ 776-53-4 ]
[ 771-81-3 ]

Yield	Reaction Conditions	Operation in experiment
55%	Stage #1: With lithium hydroxide In methanol at 60℃; Stage #2: With acetic acid In water	4-Amino-2-methylmercaptopyrimidine-5-carboxylate (1.5 g, 7 mmol) was suspended in the solution of lithium hydroxide (340 mg, 14 mmol) in methanol (10 mL) and water (5 mL) and stirred at 60° C. over night. Solid was filtered out and filtrate was collected. Solvent was removed under reduce pressure. Residue was dissolved in water and was neutralized by acetic acid till pH5. White solid thus formed was filtered out and dried in vacuo (0.72 g, 55percent). [0307] HPLC (4 minute gradient) tR=0.55 min; MS m/z 186.08 (M+H)+

Reference： [1] Patent: US2005/20590, 2005, A1, . Location in patent: Page/Page column 27
[2] Journal of Organic Chemistry, 1956, vol. 21, p. 567,571
[3] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 4, p. 413 - 418
[4] Patent: WO2015/84936, 2015, A1, . Location in patent: Page/Page column 93

3
[ 5909-24-0 ]
[ 771-81-3 ]

Reference： [1] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 4, p. 413 - 418
[2] Patent: WO2015/84936, 2015, A1,

4
[ 774-07-2 ]
[ 771-81-3 ]

Reference： [1] Journal of Organic Chemistry, 1956, vol. 21, p. 567,571

5
[ 774-07-2 ]
[ 77-78-1 ]
[ 771-81-3 ]
[ 776-53-4 ]

Reference： [1] Journal of Organic Chemistry, 1956, vol. 21, p. 567,571

6
[ 774-07-2 ]
[ 77-78-1 ]
[ 771-81-3 ]
[ 776-53-4 ]

Reference： [1] Journal of Organic Chemistry, 1956, vol. 21, p. 567,571

[ 771-81-3 ] Synthesis Path-Downstream 1~14

1
[ 776-53-4 ]
[ 771-81-3 ]

Yield	Reaction Conditions	Operation in experiment
91%	With water; lithium hydroxide; In methanol; at 50℃; for 5h;	1.2.2 Synthesis of Compound 2 4.12 g (19.3 mmol) of Compound 1 was dissolved in 15 mL of methanol.3 mL of a 0.50 g / mL lithium hydroxide aqueous solution was added dropwise to the reaction solution, and the reaction was performed at 50 C for 5 hours.After the reaction is completed, 30 mL of a saturated ammonium chloride solution is added to the reaction solution to quench the reaction, and the mixture is extracted with ethyl acetate (20 mL × 3).The organic phases were combined, dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure. The residue was separated and purified by column (PE / EA, 1: 3) to obtain 3.25 g of a white solid with a yield of 91.0 %
55%		4-Amino-2-methylmercaptopyrimidine-5-carboxylate (1.5 g, 7 mmol) was suspended in the solution of lithium hydroxide (340 mg, 14 mmol) in methanol (10 mL) and water (5 mL) and stirred at 60 C. over night. Solid was filtered out and filtrate was collected. Solvent was removed under reduce pressure. Residue was dissolved in water and was neutralized by acetic acid till pH5. White solid thus formed was filtered out and dried in vacuo (0.72 g, 55%). [0307] HPLC (4 minute gradient) tR=0.55 min; MS m/z 186.08 (M+H)+
	With water; lithium hydroxide; In tetrahydrofuran; at 20℃;	A mixture of ethyl 4-amino-2-(methylthio)pyrimidine-5-carboxylate 1 (5 mmol) and LiOH (2.0 g) was stined in THF (30 mL)/water (30 mL) at RT for 2- 3 hours. The resulting homogenous reaction was acidified with 2M HC1 (20 mL)and extracted with EtOAc (2x100 mL). The combined organic extracts werewashed with water (100 mL), dried (Na2504) and evaporated. The crude residue was dried under vacuum and used without further purification.

Reference： [1]Patent: CN110256445,2019,A .Location in patent: Paragraph 0035; 0039; 0041
[2]Patent: US2005/20590,2005,A1 .Location in patent: Page/Page column 27
[3]Journal of Organic Chemistry,1956,vol. 21,p. 567,571
[4]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 413 - 418
[5]Patent: WO2015/84936,2015,A1 .Location in patent: Page/Page column 93

2
[ 774-07-2 ]
[ 77-78-1 ]
[ 771-81-3 ]
[ 776-53-4 ]

Reference： [1]Journal of Organic Chemistry,1956,vol. 21,p. 567,571

3
[ 774-07-2 ]
[ 771-81-3 ]

Reference： [1]Journal of Organic Chemistry,1956,vol. 21,p. 567,571

4
[ 771-81-3 ]
[ 2393-23-9 ]
[ 832114-37-1 ]

Yield	Reaction Conditions	Operation in experiment
81%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In DMF (N,N-dimethyl-formamide); at 20℃;	To a solution of <strong>[771-81-3]4-amino-2-methylmercaptopyrimidine-5-carboxylic acid</strong> (185 mg, 1 mmol) and p-methoxybenzyl amine (164 mg, 1.2 mmol) in N,N-dimethylformamide was added 1-hydroxybenzotriazole (92 mg, 92 mmol) and 1-(3-dimethylaminopropyl)-3-ethylcarboiimide hydrochloride (229 mg, 1.2 mmol). The reaction mixture was stirred at room temperature over night. The solvent was removed under reduce pressure. The residue was dissolved in ethyl acetate (30 mL) and washed by water (30 mL) and brine (30 mL), dried over sodium sulfate, and the solvent was ecaporated. The residue was purified by column chromatography (hexanes:ethyl acetate=1:1) to give the desired product as a white powder (245 mg, 81%). [0310] HPLC (4 minute gradient) tR=2.09 min; MS m/z 305.08 (M+H)+

Reference： [1]Patent: US2005/20590,2005,A1 .Location in patent: Page/Page column 27-28

5
[ 771-81-3 ]
of4-amino-2-methylthiopyrimidine-5-methanol [ No CAS ]
[ 588-36-3 ]

Yield	Reaction Conditions	Operation in experiment
23.0 g (83%)	With sodium hydroxide; In tetrahydrofuran; diethyl ether; water; ethyl acetate;	Step 2.2 Preparation of4-amino-2-methylthiopyrimidine-5-methanol To a 0 C. solution of lithium aluminum hydride (175 mL, 175 mmol) in diethyl ether was added dropwise a solution of 4-amino-2-methylthiopyrimidine-5-carboxylate (34.7 g, 163 mmol) in 500 mL of dry tetrahydrofuran over a period of 1.5 hours. The reaction mixture was slowly warmed to ambient temperature and then cooled back to 0 C. before carefully quenching with 7 mL of water, 7 mL of 2 M sodium hydroxide solution, followed by 14 mL of water. The resulting suspension was filtered and the residue was washed with 2*300 mL of ethyl acetate. The filtrates were combined and concentrated to give 23.0 g (83%) of 4-amino-2-methylthiopyrimidine-5-methanol as a white solid.

Reference： [1]Patent: US2002/55513,2002,A1

6
[ 5909-24-0 ]
[ 771-81-3 ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 413 - 418
[2]Patent: WO2015/84936,2015,A1
[3]Patent: CN110256445,2019,A

7
[ 771-81-3 ]
[ 89533-28-8 ]

Yield	Reaction Conditions	Operation in experiment
		A solution of crude acid 2 in CH2C12 (20 mL) was added EDC (10mmol), HOBt (10 mmol) and diisopropyl ethyl amine (15 mmol) and stined for30 mlii. Then the NH4C1 (50 mmol) was added and the resulting mixture wasstirred over night. Water (50 ml) was added to the reaction mixture and extracted with EtOAc (2x100 mL). The resulting solution was concentrated in vacuo toyield a crude intermediate product amide 3.

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 413 - 418
[2]Patent: WO2015/84936,2015,A1 .Location in patent: Page/Page column 93

8
[ 771-81-3 ]
trans-7-((4-hydroxycyclohexyl)amino)-2-isopropylpyrimido[4,5-d]pyrimidin-4(3H)-one [ No CAS ]

Reference： [1]Patent: WO2015/84936,2015,A1

9
[ 771-81-3 ]
C₁₀H₁₂N₄OS [ No CAS ]

Reference： [1]Patent: WO2015/84936,2015,A1

10
[ 771-81-3 ]
[ 530-62-1 ]
6-(methylthio)-2H-pyrimido[5,4-d][1,3]oxazine-2,4-(1H)-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; at 20℃; for 16h;	<strong>[771-81-3]4-amino-2-(methylthio)pyrimidine-5-carboxylic acid</strong> (2.00g, 10.80mmol, 1.0eq) was dissolved in anhydrous tetrahydrofuran (100.0 mL), N,N'-carbonyldiimidazole (3.50g, 21.60mmol, 2.0eq) was added under ice, the reaction was stirred at room temperature 16h.Reaction was monitored by TLC complete, the solid was filtered off and the filtrate was used directly in the next reaction.

Reference： [1]Patent: CN109575016,2019,A .Location in patent: Paragraph 0794-0797

11
[ 771-81-3 ]
C₁₃H₉FN₄O₂S [ No CAS ]

Reference： [1]Patent: CN110256445,2019,A

12
[ 771-81-3 ]
C₁₃H₉FN₄O₄S [ No CAS ]

Reference： [1]Patent: CN110256445,2019,A

13
[ 771-81-3 ]
7-[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-fluorophenyl)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione [ No CAS ]

Reference： [1]Patent: CN110256445,2019,A

14
[ 372-19-0 ]
[ 771-81-3 ]
C₁₂H₁₁FN₄OS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%		1.2.3 Synthesis of Compound 33.25 g (17.6 mmol) of compound 2 and 8.01 g (21.1 mmol) of 2-(7-benzotriazole)-N,N,N',N'-tetramethylurea hexafluorophosphate(HATU) was dissolved in 20 mL of dry N, N-dimethylformamide (DMF) under nitrogen and room temperature conditions.To the reaction solution was added 4.6 mL (26.4 mmol) of N, N-diisopropylethylamine (DIPEA), and the reaction was performed for 10 minutes after the dropwise addition was completed.To the reaction solution was added 2.40 g (21.1 mmol) of 3-fluoroaniline. After 12 hours of reaction at room temperature, the reaction was monitored by TLC. After the reaction is completed, 30 mL of saturated ammonium chloride solution is added to the reaction solution to quench the reaction, and the mixture is extracted with ethyl acetate (20 mL × 4).The organic phases were combined, dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure. The residue was purified by column separation (PE / EA, 2: 3) to obtain 4.55 g of a pale yellow solid with a yield of 93.0 %

Reference： [1]Patent: CN110256445,2019,A .Location in patent: Paragraph 0035; 0039; 0042

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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

[ CAS No. 771-81-3 ] {[proInfo.proName]}

Quality Control of [ 771-81-3 ]

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Calculated chemistry of [ 771-81-3 ]

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[ 771-81-3 ] Synthesis Path-Upstream 1~6

[ 771-81-3 ] Synthesis Path-Downstream 1~14

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Amines

Carboxylic Acids

Sulfides

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Pyrimidines

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[ 771-81-3 ]

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[ 771-81-3 ]