benzyl (2S)-2-amino-3-phenylpropanoate hydrochloride

• ChemBase ID: 110823
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: Cl.N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)N)OCc1ccccc1.Cl
• InChI: InChI=1S/C16H17NO2.ClH/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;/h1-10,15H,11-12,17H2;1H/t15-;/m0./s1
• InChIKey: CEXFHIYDTRNBJD-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-amino-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: benzyl (2S)-2-amino-3-phenylpropanoate hydrochloride
• Synonyms: (S)-Benzyl 2-amino-3-phenylpropanoate hydrochloride; L-Phenylalanine benzyl ester hydrochloride; L-PHENYLALANINE BENZYL ESTER HCl; H-Phe-OBzl.HCl; L-苯丙氨酸苄酯 盐酸盐; L-苯丙氨酸苄酯盐酸盐

Database IDs

• CAS Number: 2462-32-0
• EC Number: 219-558-3
• MDL Number: MFCD00043249
• Beilstein Number: 3919200
• PubChem SID: 24887251; 162096170
• PubChem CID: 12636208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.479384
• LogD (pH = 7.4): 2.8121161
• Log P: 2.9479823
• Molar Refractivity: 74.498 cm^3
• Polarizability: 29.592136 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-200 °C; 197-200°C
• Optical Rotation: [α]20/D -13±1°, c = 1% in acetic acid: water (4:1)

Safety Information

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

Product Information

• Purity: ≥99.0% (AT); 98%
• Linear Formula: C6H5CH2CH(NH2)COOCH2C6H5 · HCl

DETAILS

MP Biomedicals - 05216474

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 78060

Packaging
5 g in glass bottle