4-chloro-2-methylpyrimidine-5-carboxylic acid

• ChemBase ID: 287892
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: O=C(c1cnc(C)nc1Cl)O
• Canonical SMILES: Cc1ncc(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C6H5ClN2O2/c1-3-8-2-4(6(10)11)5(7)9-3/h2H,1H3,(H,10,11)
• InChIKey: XPYWNHCFAFXDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-2-methylpyrimidine-5-carboxylic acid
• Synonyms: 4-Chloro-2-methylpyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 933702-81-9
• MDL Number: MFCD10000835
• PubChem SID: 180673423
• PubChem CID: 22674349

CALCULATED PROPERTIES

• Acid pKa: 3.739634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7822535
• LogD (pH = 7.4): -2.341345
• Log P: 0.9844135
• Molar Refractivity: 40.469 cm^3
• Polarizability: 14.761077 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%