2-Chloropyrimidine-4-carboxylic acid

HCID 22135751

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Basic information

CAS: 149849-92-3
Standard SMILES: O=C(O)c1ccnc(Cl)n1
InChIKey: YMDSUQSBJRDYLI-UHFFFAOYSA-N
Molecular formula: C5H3ClN2O2
Average molar mass: 158.54 g/mol
Monoisotopic mass: 157.988305

Names & identifiers

Preferred name: 2-Chloropyrimidine-4-carboxylic acid
IUPAC: 2-chloropyrimidine-4-carboxylic acid
English name: 2-Chloropyrimidine-4-carboxylic acid
Molecular formula: C5H3ClN2O2
Molecular weight: 158.54

Names & synonyms

2-Chloropyrimidine-4-carboxylic acid149849-92-3DTXSID00622741RefChem:259562DTXCID90573495689-824-54-PYRIMIDINECARBOXYLIC ACID, 2-CHLORO-MFCD067390412-Chloro-pyrimidine-4-carboxylic acid4-Carboxy-2-chloropyrimidine2-chloropyrimidine-4-carboxylicacid2-CHLORO-4-PYRIMIDINECARBOXYLIC ACID

Show more names

AKOS BBS-000025072-Chloropyrimidine-4-CarboxylicAci2-Chloro-pyrimidin-4-carboxylic acid4-Carboxy-2-chloropyrimidine, 4-Carboxy-2-chloro-1,3-diazine

SCHEMBL319105YMDSUQSBJRDYLI-UHFFFAOYSA-NCHEMBRDG-BB 40109442-chloropyrimidin-4-carboxylic acidSBB065688AKOS005256988AB28457CS-W008759

Database identifiers

CAS: 149849-92-3
PubChem CID: 22135751
DTXSID: DTXSID00622741
EC Number: 689-824-5

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 63.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 142

Physicochemical properties

Boiling point: 411.4 · 411.4±18.0 °C(Predicted)
Density: 1.579 · 1.579
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 2.44 · 2.44±0.10(Predicted)
color: Yellow
InChI: InChI=1S/C5H3ClN2O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10)
InChIKey: YMDSUQSBJRDYLI-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CC(C(O)=O)=N1
CAS DataBase Reference: 149849 · 149849-92-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-26-36/37/39
HazardClass: IRRITANT
HS Code: 29335990 · 29335990

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302 (50%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 29335990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-26-36/37/39
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P271-P280

Chemistry & industry

Applications · 1 item

Uses2-Chloropyrimidine-4-carboxylic acid is a pharmaceutical intermediate compound used in the preparation of oxazolopyrimidine ketoamides with high active antagonism against TRPA1. This class of drugs can be used in the treatment of pain, itching, inflammation, asthma, cough and other related conditions.