N-(2-aminophenyl)pyridine-2-carboxamide dihydrochloride

• ChemBase ID: 12910
• Molecular Formular: C12H13Cl2N3O
• Molecular Mass: 286.15712
• Monoisotopic Mass: 285.04356741
• SMILES: c1cnc(cc1)C(=O)Nc1ccccc1N.Cl.Cl
• Canonical SMILES: O=C(c1ccccn1)Nc1ccccc1N.Cl.Cl
• InChI: InChI=1S/C12H11N3O.2ClH/c13-9-5-1-2-6-10(9)15-12(16)11-7-3-4-8-14-11;;/h1-8H,13H2,(H,15,16);2*1H
• InChIKey: ZNXAYWPSECCMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)pyridine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N-(2-aminophenyl)pyridine-2-carboxamide dihydrochloride
• Synonyms: Pyridine-2-carboxylic acid (2-amino-phenyl)-amide dihydrochloride

Database IDs

• CAS Number: 1185303-36-9
• MDL Number: MFCD03131300
• PubChem SID: 160976217
• PubChem CID: 45074820

CALCULATED PROPERTIES

• Acid pKa: 11.115912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4024564
• LogD (pH = 7.4): 1.4042786
• Log P: 1.4043826
• Molar Refractivity: 63.763 cm^3
• Polarizability: 23.183676 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