2-chloro-N-phenylpyridine-3-carboxamide

• ChemBase ID: 49666
• Molecular Formular: C12H9ClN2O
• Molecular Mass: 232.66566
• Monoisotopic Mass: 232.0403406
• SMILES: C(=O)(c1c(nccc1)Cl)Nc1ccccc1
• Canonical SMILES: O=C(c1cccnc1Cl)Nc1ccccc1
• InChI: InChI=1S/C12H9ClN2O/c13-11-10(7-4-8-14-11)12(16)15-9-5-2-1-3-6-9/h1-8H,(H,15,16)
• InChIKey: MPNXSZJPSVBLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-phenylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-phenylpyridine-3-carboxamide
• Synonyms: 2-Chloro-N-phenylnicotinamide

Database IDs

• MDL Number: MFCD00663736
• PubChem SID: 162054429
• PubChem CID: 171495

CALCULATED PROPERTIES

• Acid pKa: 11.217623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6716783
• LogD (pH = 7.4): 2.6716173
• Log P: 2.67168
• Molar Refractivity: 65.3007 cm^3
• Polarizability: 23.989546 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false