2-amino-3-phenylbutanoic acid hydrochloride

• ChemBase ID: 103016
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: Cl.CC(C(N)C(=O)O)c1ccccc1
• Canonical SMILES: CC(C(C(=O)O)N)c1ccccc1.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-7(9(11)10(12)13)8-5-3-2-4-6-8;/h2-7,9H,11H2,1H3,(H,12,13);1H
• InChIKey: SGKWQBMDOXGYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-phenylbutanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-phenylbutanoic acid hydrochloride
• Synonyms: APBA; 2-AMINO-3-PHENYLBUTANOIC ACID HYDROCHLORIDE; β-Methyl-DL-phenylalanine hydrochloride; β-甲基-DL-苯丙氨酸 盐酸盐

Database IDs

• CAS Number: 80997-87-1
• EC Number: 279-646-2
• MDL Number: MFCD00012623
• PubChem SID: 162091206; 24852987
• PubChem CID: 12743546

CALCULATED PROPERTIES

• Acid pKa: 2.5360935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.81964654
• LogD (pH = 7.4): -0.8224163
• Log P: -0.81946605
• Molar Refractivity: 49.5879 cm^3
• Polarizability: 19.727407 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °C (dec.)(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: C6H5CH(CH3)CH(NH2)CO2H · HCl

DETAILS

MP Biomedicals - 02150361

Hydrochloride

Sigma Aldrich - 217034

Packaging
1 g in glass bottle