2-Methanesulfonylpyrimidine-4-carboxylic acid

HCID 21992201

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Basic information

CAS: 1370411-46-3
Standard SMILES: CS(=O)(=O)c1nccc(C(=O)O)n1
InChIKey: WSXZNFILTBDHHA-UHFFFAOYSA-N
Molecular formula: C6H6N2O4S
Average molar mass: 202.19 g/mol
Monoisotopic mass: 202.00482767

Names & identifiers

Preferred name: 2-Methanesulfonylpyrimidine-4-carboxylic acid
IUPAC: 2-methylsulfonylpyrimidine-4-carboxylic acid
English name: 2-(Methylsulfonyl)pyriMidine-4-carboxylic acid
Molecular formula: C6H6N2O4S
Molecular weight: 202.19

Names & synonyms

2-Methanesulfonylpyrimidine-4-carboxylic acidRefChem:474110820-094-41370411-46-32-(Methylsulfonyl)pyrimidine-4-carboxylic acid2-methylsulfonylpyrimidine-4-carboxylic acidMFCD098348064-Pyrimidinecarboxylic acid, 2-(methylsulfonyl)-2-(methylsulfonyl)-4-Pyrimidinecarboxylic acid2-(Methanesulfonyl)pyrimidine-4-carboxylic acidSCHEMBL5367341SCHEMBL5909725

Show more names

2-methylsulfonylpyrimidine-4-carboxylicaci

DTXSID90621288WSXZNFILTBDHHA-UHFFFAOYSA-NAKOS015920317AS-30871DA-112992-(Methylsulfonyl)pyrimidine-4-carboxylicacidEN300-205622F079899

Database identifiers

CAS: 1370411-46-3
PubChem CID: 21992201
DTXSID: DTXSID90621288
EC Number: 820-094-4

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 106 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 294

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.