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

• ChemBase ID: 275399
• Molecular Formular: C13H15Cl2N3O
• Molecular Mass: 300.1837
• Monoisotopic Mass: 299.05921748
• SMILES: C(=O)(Nc1ccncc1)c1cc(CN)ccc1.Cl.Cl
• Canonical SMILES: NCc1cccc(c1)C(=O)Nc1ccncc1.Cl.Cl
• InChI: InChI=1S/C13H13N3O.2ClH/c14-9-10-2-1-3-11(8-10)13(17)16-12-4-6-15-7-5-12;;/h1-8H,9,14H2,(H,15,16,17);2*1H
• InChIKey: FKPBBIXDFXBKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-(pyridin-4-yl)benzamide dihydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-N-(pyridin-4-yl)benzamide dihydrochloride
• Synonyms: 3-(aminomethyl)-N-(pyridin-4-yl)benzamide dihydrochloride

Database IDs

• MDL Number: MFCD18917344
• PubChem SID: 164331309
• PubChem CID: 54593659

CALCULATED PROPERTIES

• Acid pKa: 10.696011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2339253
• LogD (pH = 7.4): -0.60841167
• Log P: 0.8562435
• Molar Refractivity: 67.908 cm^3
• Polarizability: 25.401503 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 0.933

Product Information

• Purity: 95%