4-(aminomethyl)-N-(pyridin-4-yl)benzamide dihydrochloride

• ChemBase ID: 264308
• Molecular Formular: C13H15Cl2N3O
• Molecular Mass: 300.1837
• Monoisotopic Mass: 299.05921748
• SMILES: C(=O)(Nc1ccncc1)c1ccc(cc1)CN.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)C(=O)Nc1ccncc1.Cl.Cl
• InChI: InChI=1S/C13H13N3O.2ClH/c14-9-10-1-3-11(4-2-10)13(17)16-12-5-7-15-8-6-12;;/h1-8H,9,14H2,(H,15,16,17);2*1H
• InChIKey: SJUJLJALMMIXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-(pyridin-4-yl)benzamide dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-(pyridin-4-yl)benzamide dihydrochloride
• Synonyms: 4-(aminomethyl)-N-(pyridin-4-yl)benzamide dihydrochloride

Database IDs

• MDL Number: MFCD13196312
• PubChem SID: 164320218
• PubChem CID: 22120601

CALCULATED PROPERTIES

• Acid pKa: 10.730979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3055508
• LogD (pH = 7.4): -0.9556115
• Log P: 0.8123822
• Molar Refractivity: 67.908 cm^3
• Polarizability: 25.401451 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 315 - 317°C
• Hydrophobicity(logP): 0.933

Product Information

• Purity: 95%