3-amino-4-phenylbutanoic acid hydrochloride

• ChemBase ID: 285331
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(C(=O)O)C(Cc1ccccc1)N.Cl
• Canonical SMILES: NC(Cc1ccccc1)CC(=O)O.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c11-9(7-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H
• InChIKey: MQTMGKGSJOPWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-phenylbutanoic acid hydrochloride
• IUPAC Traditional name: 3-amino-4-phenylbutanoic acid hydrochloride
• Synonyms: 3-amino-4-phenylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD09263181
• PubChem SID: 180670862
• PubChem CID: 9920807

CALCULATED PROPERTIES

• Acid pKa: 4.1492352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1156572
• LogD (pH = 7.4): -1.1009502
• Log P: -1.1007895
• Molar Refractivity: 49.7406 cm^3
• Polarizability: 19.72792 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -1.266

Product Information

• Purity: 95%