2-chloro-6-methylpyrimidine-4-carboxylic acid

• ChemBase ID: 816219
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1c(nc(nc1C)Cl)C(=O)O
• Canonical SMILES: Cc1nc(Cl)nc(c1)C(=O)O
• InChI: InChI=1S/C6H5ClN2O2/c1-3-2-4(5(10)11)9-6(7)8-3/h2H,1H3,(H,10,11)
• InChIKey: FBXGLOGQWMGIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-methylpyrimidine-4-carboxylic acid
• Synonyms: 2-CHLORO-6-METHYL-PYRIMIDINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 89581-58-8

CALCULATED PROPERTIES

• Acid pKa: 3.4649098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8924479
• LogD (pH = 7.4): -2.2525268
• Log P: 1.1330892
• Molar Refractivity: 39.6966 cm^3
• Polarizability: 14.805223 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%