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

• ChemBase ID: 102687
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: Cl.CCOC(=O)[C@@H](N)Cc1ccccc1
• Canonical SMILES: CCOC(=O)[C@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3;1H/t10-;/m0./s1
• InChIKey: FPFQPLFYTKMCHN-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: ethyl (2S)-2-amino-3-phenylpropanoate hydrochloride
• Synonyms: L-Phenylalanine ethyl ester hydrochloride; L-PHENYLALANINE ETHYL ESTER HYDROCHLORIDE; H-Phe-OEt.HCl; L-苯丙氨酸乙酯 盐酸盐; L-苯基丙氨酸乙酯盐酸盐

Database IDs

• CAS Number: 3182-93-2
• EC Number: 221-673-9
• MDL Number: MFCD00012507
• Beilstein Number: 3657823
• PubChem SID: 24853188; 162088168
• PubChem CID: 165085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11135759
• LogD (pH = 7.4): 1.4443477
• Log P: 1.580317
• Molar Refractivity: 54.634 cm^3
• Polarizability: 21.825216 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155 °C; 153-157°C; 155-156 °C(lit.)
• Optical Rotation: [α]20/D -7.8°, c = 2 in H2O; [α]20/D -8.1±0.5°, c = 2% in H2O; +36 (c=5 in ethanol)

Safety Information

• Storage Condition: 0°C
• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~99%; ≥99.0% (AT); 98%; 99%
• Grade: puriss.
• Ignition Residue: ≤0.05%
• Linear Formula: C6H5CH2CH(NH2)COOC2H5 · HCl

DETAILS

MP Biomedicals - 02102624

Hydrochloride
Crystalline
Purity: ~99%

Sigma Aldrich - 220701

Packaging
10, 50 g in poly bottle