N-(3-amino-4-chlorophenyl)pyridine-3-carboxamide

• ChemBase ID: 45521
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: C(=O)(c1cnccc1)Nc1cc(c(cc1)Cl)N
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C12H10ClN3O/c13-10-4-3-9(6-11(10)14)16-12(17)8-2-1-5-15-7-8/h1-7H,14H2,(H,16,17)
• InChIKey: OWUTVSNKCQUSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)pyridine-3-carboxamide
• Synonyms: N-(3-Amino-4-chlorophenyl)nicotinamide

Database IDs

• MDL Number: MFCD09045269
• PubChem SID: 162050284
• PubChem CID: 16772942

CALCULATED PROPERTIES

• Acid pKa: 12.008982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6183795
• LogD (pH = 7.4): 1.6225137
• Log P: 1.622577
• Molar Refractivity: 68.9398 cm^3
• Polarizability: 25.059507 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false