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

• ChemBase ID: 255647
• Molecular Formular: C13H15Cl2N3O
• Molecular Mass: 300.1837
• Monoisotopic Mass: 299.05921748
• SMILES: C(=O)(c1cnccc1)Nc1cc(CN)ccc1.Cl.Cl
• Canonical SMILES: NCc1cccc(c1)NC(=O)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C13H13N3O.2ClH/c14-8-10-3-1-5-12(7-10)16-13(17)11-4-2-6-15-9-11;;/h1-7,9H,8,14H2,(H,16,17);2*1H
• InChIKey: SXOFZFMGQYUTOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971628
• PubChem SID: 164311557
• PubChem CID: 42889257

CALCULATED PROPERTIES

• Acid pKa: 11.435108
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9632795
• LogD (pH = 7.4): -0.73144305
• Log P: 0.9732266
• Molar Refractivity: 67.908 cm^3
• Polarizability: 25.404613 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%