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

• ChemBase ID: 11300
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: C(=O)(Nc1cc(N)ccc1)c1ncccc1
• Canonical SMILES: Nc1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C12H11N3O/c13-9-4-3-5-10(8-9)15-12(16)11-6-1-2-7-14-11/h1-8H,13H2,(H,15,16)
• InChIKey: MYJSOVSWKGXJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(3-aminophenyl)pyridine-2-carboxamide
• Synonyms: Pyridine-2-carboxylic acid (3-amino-phenyl)-amide

Database IDs

• CAS Number: 90209-80-6
• MDL Number: MFCD02233010
• PubChem SID: 160974607
• PubChem CID: 3142797

CALCULATED PROPERTIES

• Acid pKa: 11.990187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3965503
• LogD (pH = 7.4): 1.4042722
• Log P: 1.4043826
• Molar Refractivity: 63.763 cm^3
• Polarizability: 23.183098 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