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

• ChemBase ID: 152833
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: CCOC(=O)[C@@H](CCc1ccccc1)N.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-;/m1./s1
• InChIKey: PTFKZMFFSIYCOV-RFVHGSKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-2-amino-4-phenylbutanoate hydrochloride
• IUPAC Traditional name: ethyl (2R)-2-amino-4-phenylbutanoate hydrochloride
• Synonyms: (-)-Ethyl (R)-2-Amino-4-phenylbutyrate hydrochloride; D-Homophenylalanine ethyl ester hydrochloride; (-)-(R)-2-氨基-4-苯基丁酸乙酯 盐酸盐; D-苯基高丙氨酸乙酯 盐酸盐

Database IDs

• CAS Number: 90940-54-8
• MDL Number: MFCD03095466
• Beilstein Number: 8937583
• PubChem SID: 24886889; 162246976
• PubChem CID: 12935373

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

• Optical Rotation: [α]/D -38.0±2.0°, c = 1 in H2O

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC)
• Optical Purity: enantiomeric ratio: ≥99:1 (HPLC)
• Empirical Formula (Hill Notation): C12H17NO2 · HCl

DETAILS

Sigma Aldrich - 75854

Packaging
10 g in poly bottle