6-chloropyrimidine-4-carboxylic acid

• ChemBase ID: 68028
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: c1nc(cc(n1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(Cl)ncn1
• InChI: InChI=1S/C5H3ClN2O2/c6-4-1-3(5(9)10)7-2-8-4/h1-2H,(H,9,10)
• InChIKey: RWSPRTBXAXZIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-chloropyrimidine-4-carboxylic acid
• Synonyms: 6-Chloro-4-pyrimidinecarboxylic acid; 6-chloropyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 37131-91-2
• MDL Number: MFCD08692928
• PubChem SID: 162033760
• PubChem CID: 16637747

CALCULATED PROPERTIES

• Acid pKa: 3.453674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1287457
• LogD (pH = 7.4): -2.4741485
• Log P: 0.9173905
• Molar Refractivity: 35.4726 cm^3
• Polarizability: 13.015604 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%