4-amino-3-phenylbutanoic acid

• ChemBase ID: 239363
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(CC(c1ccccc1)CN)O
• Canonical SMILES: NCC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
• InChIKey: DAFOCGYVTAOKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00456233
• PubChem SID: 164295273
• PubChem CID: 14113

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

Physical Property

• Hydrophobicity(logP): -1.333

Product Information

• Purity: 95%