2-chloro-6-methylpyridine-3-carboxamide

• ChemBase ID: 86611
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: n1c(ccc(c1Cl)C(=O)N)C
• Canonical SMILES: Cc1ccc(c(n1)Cl)C(=O)N
• InChI: InChI=1S/C7H7ClN2O/c1-4-2-3-5(7(9)11)6(8)10-4/h2-3H,1H3,(H2,9,11)
• InChIKey: QFRWKKWOCPTEKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-6-methylpyridine-3-carboxamide
• Synonyms: 2-chloro-6-methylnicotinamide; 2-chloro-6-methylpyridine-3-carboxamide

Database IDs

• CAS Number: 54957-84-5
• MDL Number: MFCD00173783
• PubChem SID: 162073727
• PubChem CID: 2799581

CALCULATED PROPERTIES

• Acid pKa: 12.4690695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56179804
• LogD (pH = 7.4): 0.56180894
• Log P: 0.5618057
• Molar Refractivity: 43.4371 cm^3
• Polarizability: 16.037523 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.192

Product Information

• Purity: 95%