3-(benzylamino)propanoic acid hydrochloride

• ChemBase ID: 255266
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(CCNCc1ccccc1)O.Cl
• Canonical SMILES: OC(=O)CCNCc1ccccc1.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c12-10(13)6-7-11-8-9-4-2-1-3-5-9;/h1-5,11H,6-8H2,(H,12,13);1H
• InChIKey: KVOYPZXQUFLMHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(benzylamino)propanoic acid hydrochloride
• Synonyms: 3-(benzylamino)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD09971509
• PubChem SID: 164311176
• PubChem CID: 15569831

CALCULATED PROPERTIES

• Acid pKa: 3.8614984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2324282
• LogD (pH = 7.4): -1.2262392
• Log P: -1.2252462
• Molar Refractivity: 50.09 cm^3
• Polarizability: 19.725998 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.93

Product Information

• Purity: 95%