(2S)-2-amino-4-phenylbutanoic acid hydrochloride

• ChemBase ID: 148445
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N.Cl
• Canonical SMILES: N[C@H](C(=O)O)CCc1ccccc1.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c11-9(10(12)13)7-6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H/t9-;/m0./s1
• InChIKey: CHBMONIBOQCTCF-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-phenylbutanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-4-phenylbutanoic acid hydrochloride
• Synonyms: L-Homophenylalanine hydrochloride; L-苯基丁氨酸 盐酸盐

Database IDs

• CAS Number: 21176-60-3
• MDL Number: MFCD03427064
• PubChem SID: 162242620; 24878289
• PubChem CID: 13048315

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: 262-265 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +38°, c = 1 in 3 M HCl

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2CH2CH(NH2)CO2H · HCl

DETAILS

Sigma Aldrich - 544051

Packaging
1, 5 g in glass bottle