6-chloro-N-methylpyridine-2-carboxamide

• ChemBase ID: 123570
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: n1c(C(=O)NC)cccc1Cl
• Canonical SMILES: CNC(=O)c1cccc(n1)Cl
• InChI: InChI=1S/C7H7ClN2O/c1-9-7(11)5-3-2-4-6(8)10-5/h2-4H,1H3,(H,9,11)
• InChIKey: PZDCYXWZXSTONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: 6-chloro-N-methylpyridine-2-carboxamide
• Synonyms: 6-chloro-N-methylpicolinamide; 6-chloro-N-methyl-2-pyridinecarboxamide; 6-chloro-N-methylpyridine-2-carboxamide

Database IDs

• MDL Number: MFCD09862945
• PubChem SID: 162217923
• PubChem CID: 24903387

CALCULATED PROPERTIES

• Acid pKa: 14.218641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0399619
• LogD (pH = 7.4): 1.0399618
• Log P: 1.0399619
• Molar Refractivity: 43.3703 cm^3
• Polarizability: 16.09966 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 1.25

Product Information

• Purity: 95%