3-(aminomethyl)benzamide hydrochloride

• ChemBase ID: 264570
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: C(=O)(c1cc(CN)ccc1)N.Cl
• Canonical SMILES: NCc1cccc(c1)C(=O)N.Cl
• InChI: InChI=1S/C8H10N2O.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5,9H2,(H2,10,11);1H
• InChIKey: FVJWSTKNVRDIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)benzamide hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)benzamide hydrochloride
• Synonyms: 3-(aminomethyl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD09836255
• PubChem SID: 164320480
• PubChem CID: 45789310

CALCULATED PROPERTIES

• Acid pKa: 14.444265
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9592977
• LogD (pH = 7.4): -1.657422
• Log P: -0.050345454
• Molar Refractivity: 43.6098 cm^3
• Polarizability: 16.52052 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.393

Product Information

• Purity: 95%