2-amino-4-phenylbutanoic acid

• ChemBase ID: 150650
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1ccc(cc1)CCC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
• InChIKey: JTTHKOPSMAVJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-phenylbutanoic acid
• IUPAC Traditional name: homophenylalanine
• Synonyms: (±)-2-Amino-4-phenylbutyric acid; DL-Homophenylalanine; L-Homophenylalanine; (±)-2-氨基-4-苯基丁酸; DL-高苯丙氨酸

Database IDs

• CAS Number: 1012-05-1; 943-73-7
• MDL Number: MFCD00063092; MFCD00002619
• PubChem SID: 162244811; 24857709
• PubChem CID: 102530

CALCULATED PROPERTIES

• Acid pKa: 2.5506964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74004483
• LogD (pH = 7.4): -0.7427322
• Log P: -0.7398533
• Molar Refractivity: 49.7173 cm^3
• Polarizability: 19.728127 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H5(CH2CH2)CH(NH2)CO2H

DETAILS

Sigma Aldrich - 294357

Packaging
1 g in glass bottle