4-amino-3-phenylbutanoic acid hydrochloride

• ChemBase ID: 11115
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(CC(c1ccccc1)CN)O.Cl
• Canonical SMILES: NCC(c1ccccc1)CC(=O)O.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c11-7-9(6-10(12)13)8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H
• InChIKey: XSYRYMGYPBGOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-phenylbutanoic acid hydrochloride
• IUPAC Traditional name: phenibut hydrochloride
• Synonyms: 4-AMino-3-phenylbutyric acid hydrochloride; beta-(Carboxymethyl)phenethylamine hydrochloride; 4-Amino-3-phenylbutanoic acid hydrochloride; 4-Amino-3-phenyl-butyric acid hydrochloride; 4-氨基-3-苯基丁酸盐酸盐

Database IDs

• CAS Number: 1078-21-3; 3060-41-1
• MDL Number: MFCD00075860
• PubChem SID: 160974422
• PubChem CID: 11499499

CALCULATED PROPERTIES

• Acid pKa: 4.4422364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4153129
• LogD (pH = 7.4): -1.3872625
• Log P: -1.3868853
• Molar Refractivity: 50.0244 cm^3
• Polarizability: 19.727411 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Salt Data: HCl