2-chloro-5-methylpyridine-3-carboxamide

• ChemBase ID: 292448
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: Cc1cc(C(=O)N)c(Cl)nc1
• Canonical SMILES: Cc1cnc(c(c1)C(=O)N)Cl
• InChI: InChI=1S/C7H7ClN2O/c1-4-2-5(7(9)11)6(8)10-3-4/h2-3H,1H3,(H2,9,11)
• InChIKey: CRYQNMBNIVTUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-5-methylpyridine-3-carboxamide
• Synonyms: 2-Chloro-5-methylnicotinamide

Database IDs

• CAS Number: 65169-45-1
• PubChem SID: 180677979
• PubChem CID: 12404034

CALCULATED PROPERTIES

• Acid pKa: 12.245066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9438533
• LogD (pH = 7.4): 0.94386244
• Log P: 0.94385695
• Molar Refractivity: 43.8868 cm^3
• Polarizability: 16.03444 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%