N-(4-aminophenyl)pyridine-2-carboxamide

• ChemBase ID: 12911
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c1cnc(cc1)C(=O)Nc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1ccccn1
• InChI: InChI=1S/C12H11N3O/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11/h1-8H,13H2,(H,15,16)
• InChIKey: RALBTYIQUXBZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(4-aminophenyl)pyridine-2-carboxamide
• Synonyms: Pyridine-2-carboxylic acid (4-amino-phenyl)-amide

Database IDs

• CAS Number: 491839-49-7
• MDL Number: MFCD02233011
• PubChem SID: 160976218
• PubChem CID: 817103

CALCULATED PROPERTIES

• Acid pKa: 11.72546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3971119
• LogD (pH = 7.4): 1.4042706
• Log P: 1.4043826
• Molar Refractivity: 63.763 cm^3
• Polarizability: 23.181948 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