ethyl (2S)-2-amino-4-phenylbutanoate hydrochloride

• ChemBase ID: 69938
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(=O)([C@H](CCc1ccccc1)N)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@H](CCc1ccccc1)N.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3;1H/t11-;/m0./s1
• InChIKey: PTFKZMFFSIYCOV-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-4-phenylbutanoate hydrochloride
• IUPAC Traditional name: ethyl (2S)-2-amino-4-phenylbutanoate hydrochloride
• Synonyms: Ethyl (S)-2-amino-4-phenylbutanoate hydrochloride; (S)-(+)-2-Amino-4-phenylbutyric acid ethyl ester hydrochloride; (S)-(+)-2-氨基-4-苯基丁酸乙酯 盐酸盐

Database IDs

• CAS Number: 90891-21-7
• MDL Number: MFCD00190691
• PubChem SID: 162035663; 24877927
• PubChem CID: 2734606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.300191
• LogD (pH = 7.4): 1.7974918
• Log P: 2.0248857
• Molar Refractivity: 59.235 cm^3
• Polarizability: 23.668816 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-163 °C(lit.)
• Optical Rotation: [α]20/D +26°, c = 1 in chloroform

Safety Information

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

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H5(CH2)2CH(NH2)CO2C2H5 · HCl

DETAILS

Sigma Aldrich - 532916

Packaging
1, 5 g in glass bottle