4-amino-4-phenylbutanoic acid

• ChemBase ID: 259432
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(CCC(c1ccccc1)N)O
• Canonical SMILES: NC(c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C10H13NO2/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
• InChIKey: QCHLDIVWWGHNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00844723
• PubChem SID: 164315342
• PubChem CID: 13893

CALCULATED PROPERTIES

• Acid pKa: 4.4222245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1285549
• LogD (pH = 7.4): -1.101879
• Log P: -1.1014132
• Molar Refractivity: 49.7406 cm^3
• Polarizability: 19.725546 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -1.271

Product Information

• Purity: 95%