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2-Thiomethylpyrimidine-4-carboxylicacid

2-Thiomethylpyrimidine-4-carboxylicacid structure

CAS No:
1126-44-9
Formula:
C6H4N2O2S
Chemical Name:
2-Thiomethylpyrimidine-4-carboxylicacid
Synonyms:
2-Thioformylpyrimidine-4-carboxylicacid;2-Methylthiopyrimidine-4-carboxylicacid;2-Thiomethylpyrimidine-4-carboxylicacid;2-(Methylthio)-4-pyriMidinecarboxylicacid;2-MethylsulfanylpyriMidin-4-carboxylicacid;4-Pyrimidinecarboxylicacid,2-(methylthio)-;2-Mthylsulfanyl-pyriMidine-4-carboxylicacid;2-MethylSulfanylpyriMidene-4-carboxylicacid;2-Methylsulfanyl-pyrimidine-4-carboxylicacid;2-Methylthiopyrimidine-4-carboxylicacid2-Methylsulfanylpyrimidine-4-carboxylicacid
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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2-Thiomethylpyrimidine-4-carboxylicacid Basic Attributes

Molecular Weight：

170.19

Exact Mass：

170.014999

NSC Number：

165382

DSSTox ID：

DTXSID20304315

HScode：

2933599090

Characteristics

PSA：

88.4

XLogP3：

0.9

Appearance：

White to pale yellow Crystalline Powder

Density：

1.5±0.1 g/cm3

Boiling Point：

378.4°C at 760 mmHg

Flash Point：

182.6±20.4 °C

Refractive Index：

1.623

Safety Information

hazard class code：

safety instructions：

Marks：

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-Thiomethylpyrimidine-4-carboxylicacid Use and Manufacturing

General procedure: A solution of KOH (0.620 g, 11.0 mmol) in EtOH (10 mL) was added in portions to a solution of ester 16 (10.0 mmol) in EtOH (50 mL) at rt. The reaction mixture was stirred at rt for 2 h, and the solvent was evaporated in vacuo. The residue was dissolved in ice-cold H2O (7.5 mL), and the resulting solution was acidified with concentrated aq HCl to pH = 5-6. The precipitate was filtered, washed with H2O (35 mL) and dried in vacuo.

Computed Properties

Molecular Weight:170.19
XLogP3:0.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:170.01499861
Monoisotopic Mass:170.01499861
Topological Polar Surface Area:88.4
Heavy Atom Count:11
Complexity:154
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 1126-44-9

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Guide of 2-Thiomethylpyrimidine-4-carboxylicacid

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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2-Thiomethylpyrimidine-4-carboxylicacid

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