6-Chloro-4-pyrimidinecarboxylic acid

HCID 16637747

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Basic information

CAS: 37131-91-2
Standard SMILES: O=C(O)c1cc(Cl)ncn1
InChIKey: RWSPRTBXAXZIOS-UHFFFAOYSA-N
Molecular formula: C5H3ClN2O2
Average molar mass: 158.54 g/mol
Monoisotopic mass: 157.98830502

Names & identifiers

Preferred name: 6-Chloro-4-pyrimidinecarboxylic acid
IUPAC: 6-chloropyrimidine-4-carboxylic acid
English name: 6-Chloro-4-pyrimidinecarboxylic acid
Molecular formula: C5H3ClN2O2
Molecular weight: 158.54

Names & synonyms

37131-91-26-CHLORO-4-PYRIMIDINECARBOXYLIC ACIDRefChem:10738806-chloropyrimidine-4-carboxylic acidMFCD086929284-Pyrimidinecarboxylic acid, 6-chloro-4-carboxy-6-chloropyrimidineSCHEMBL3034461DTXSID205862504-Pyrimidinorb3144074BBL103900

Show more names

6-Chlor-pyrimidin-4-carbonsaeure4-Chloro-6-pyrimidinecarboxylic acid6-Chloro-pyrimidin-4-carboxylic acid6-Chloropyrimidine-4-carboxylic acid 97%6-Chloro-4-pyrimidinecarboxylic acid ISO 9001：2015 REACH

STL557710TYD-03413AKOS000277010AB48398CS-W005983DS-11046SY019018DB-069499

Database identifiers

CAS: 37131-91-2
PubChem CID: 16637747
DTXSID: DTXSID20586250

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: 343.7 · 343.7±22.0 °C(Predicted)
Density: 1.579 · 1.579±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 2.44 · 2.44±0.10(Predicted)
Appearance: Off-white to yellow Solid
InChI: InChI=1S/C5H3ClN2O2/c6-4-1-3(5(9)10)7-2-8-4/h1-2H,(H,9,10)
InChIKey: RWSPRTBXAXZIOS-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=CC(C(O)=O)=N1
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
WGK Germany: 3 · WGK 3
HS Code: 29335990 · 29335990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

Safety data

wgk: WGK 3
hs_code: 29335990
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

Uses6-Chloro-4-pyrimidinecarboxylic acid can serve as a key building block in the synthesis of pyrimidine skeleton drugs for antitumor, anti-inflammatory, and kinase inhibitor purposes.