6-chloro-N-methylpyridine-3-carboxamide

• ChemBase ID: 254316
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: c1(C(=O)NC)cnc(cc1)Cl
• Canonical SMILES: CNC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C7H7ClN2O/c1-9-7(11)5-2-3-6(8)10-4-5/h2-4H,1H3,(H,9,11)
• InChIKey: DEYOMDZKXMQLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-methylpyridine-3-carboxamide
• Synonyms: 6-chloro-N-methylnicotinamide

Database IDs

• CAS Number: 54189-82-1
• MDL Number: MFCD08460991
• PubChem SID: 164310226
• PubChem CID: 12364230

CALCULATED PROPERTIES

• Acid pKa: 13.6788845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65411097
• LogD (pH = 7.4): 0.6541114
• Log P: 0.6541116
• Molar Refractivity: 43.7423 cm^3
• Polarizability: 16.096613 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.9

Product Information

• Purity: 95%