N-(5-amino-2-chlorophenyl)pyridine-4-carboxamide

• ChemBase ID: 45377
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: C(=O)(Nc1cc(N)ccc1Cl)c1ccncc1
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1ccncc1)Cl
• InChI: InChI=1S/C12H10ClN3O/c13-10-2-1-9(14)7-11(10)16-12(17)8-3-5-15-6-4-8/h1-7H,14H2,(H,16,17)
• InChIKey: UONFQZADUQNRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-chlorophenyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(5-amino-2-chlorophenyl)pyridine-4-carboxamide
• Synonyms: N-(5-Amino-2-chlorophenyl)isonicotinamide

Database IDs

• MDL Number: MFCD11568697
• PubChem SID: 162050140
• PubChem CID: 28867220

CALCULATED PROPERTIES

• Acid pKa: 11.315838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.620584
• LogD (pH = 7.4): 1.6225015
• Log P: 1.622577
• Molar Refractivity: 68.9398 cm^3
• Polarizability: 25.060572 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