N-[3-(aminomethyl)phenyl]pyridine-4-carboxamide

• ChemBase ID: 261656
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=O)(Nc1cc(CN)ccc1)c1ccncc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)c1ccncc1
• InChI: InChI=1S/C13H13N3O/c14-9-10-2-1-3-12(8-10)16-13(17)11-4-6-15-7-5-11/h1-8H,9,14H2,(H,16,17)
• InChIKey: ZDQKSHMCSXATDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]pyridine-4-carboxamide
• Synonyms: N-[3-(aminomethyl)phenyl]pyridine-4-carboxamide

Database IDs

• MDL Number: MFCD09047055
• PubChem SID: 164317566
• PubChem CID: 16774657

CALCULATED PROPERTIES

• Acid pKa: 11.664975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9596418
• LogD (pH = 7.4): -0.73165715
• Log P: 0.9732266
• Molar Refractivity: 67.908 cm^3
• Polarizability: 25.404593 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%