N-(2-aminophenyl)-2-chloropyridine-3-carboxamide

• ChemBase ID: 86867
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: N(c1ccccc1N)C(=O)c1cccnc1Cl
• Canonical SMILES: Nc1ccccc1NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H10ClN3O/c13-11-8(4-3-7-15-11)12(17)16-10-6-2-1-5-9(10)14/h1-7H,14H2,(H,16,17)
• InChIKey: LCSCTFTVNQPHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)-2-chloropyridine-3-carboxamide
• IUPAC Traditional name: N-(2-aminophenyl)-2-chloropyridine-3-carboxamide
• Synonyms: N-(2-Aminophenyl)-2-chloronicotinamide

Database IDs

• MDL Number: MFCD01571358
• PubChem SID: 162073983
• PubChem CID: 2800551

CALCULATED PROPERTIES

• Acid pKa: 11.131396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8414828
• LogD (pH = 7.4): 1.8426613
• Log P: 1.8427541
• Molar Refractivity: 70.0011 cm^3
• Polarizability: 25.140831 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant