4,6-Dichloropyrimidine-5-carboxylic acid

HCID 24820487CAS 87600-98-4

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Basic information

Standard SMILES: O=C(O)c1c(Cl)ncnc1Cl
InChIKey: KGBLYFGHJNGQBK-UHFFFAOYSA-N
Molecular formula: C5H2Cl2N2O2
Average molar mass: 192.989 g/mol
Monoisotopic mass: 191.94933266

Names & identifiers

Preferred name: 4,6-Dichloropyrimidine-5-carboxylic acid
IUPAC: 4,6-Dichloropyrimidine-5-carboxylic acid
English name: 4,6-dichloropyrimidine-5-carboxylic acid
Molecular formula: C5H2Cl2N2O2
Molecular weight: 192.99

Names & synonyms

Ruxolitinib Impurity 50Ruxolitinib Impurity 1265-Carboxy-4,6-dichloropyrimidine4,6-dichloro-5-pyrimidinecarboxylic4,6-DichloropyriMidin-5-carboxylic acid4,6-Dichloro-5-pyrimidinecarboxylic acid4,6-dichloropyrimidine-5-carboxylic acid5-Pyrimidinecarboxylic acid, 4,6-dichloro-4,6-Dichloro-pyriMidine-5-carboxylic acid 98%4,6-Dichloropyrimidine-5-Carboxylic Acid(WX614308)

Database identifiers

CAS: 87600-98-4
PubChem CID: 24820487
DTXSID: DTXSID00647535
EC Number: 690-471-4

Properties

Physicochemical properties

Boiling point: 353.8 · 353.8±37.0 °C(Predicted)
Density: 1.718 · 1.718±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: -0.03 · -0.03±0.25(Predicted)
form: Solid
color: Off-white
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C5H2Cl2N2O2/c6-3-2(5(10)11)4(7)9-1-8-3/h1H,(H,10,11)
InChIKey: KGBLYFGHJNGQBK-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C(C(O)=O)C(Cl)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HS Code: 2933599590 · 2933599590