2-(benzylamino)propanoic acid hydrochloride

• ChemBase ID: 258862
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(C(NCc1ccccc1)C)O.Cl
• Canonical SMILES: CC(C(=O)O)NCc1ccccc1.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-8(10(12)13)11-7-9-5-3-2-4-6-9;/h2-6,8,11H,7H2,1H3,(H,12,13);1H
• InChIKey: GZAYAHLVTOOUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)propanoic acid hydrochloride
• IUPAC Traditional name: 2-(benzylamino)propanoic acid hydrochloride
• Synonyms: 2-(benzylamino)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11798844
• PubChem SID: 164314772
• PubChem CID: 42935510

CALCULATED PROPERTIES

• Acid pKa: 2.0909536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.892723
• LogD (pH = 7.4): -0.89402825
• Log P: -0.89266676
• Molar Refractivity: 49.8845 cm^3
• Polarizability: 19.725994 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -1.64

Product Information

• Purity: 95%