ethyl 2-amino-3-(4-chlorophenyl)propanoate hydrochloride

• ChemBase ID: 103109
• Molecular Formular: C11H15Cl2NO2
• Molecular Mass: 264.1483
• Monoisotopic Mass: 263.04798409
• SMILES: Cl.CCOC(=O)C(N)Cc1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)Cl)N.Cl
• InChI: InChI=1S/C11H14ClNO2.ClH/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;/h3-6,10H,2,7,13H2,1H3;1H
• InChIKey: FDQIKGOQYNZYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-(4-chlorophenyl)propanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-3-(4-chlorophenyl)propanoate hydrochloride
• Synonyms: 4-Chloro-DL-phenylalanine ethyl ester hydrochloride; 4-Chloro-DL-phenylalanine ethyl ester hydrochloride; p-CHLORO-DL-PHENYLALANINE ETHYL ESTER; 4-氯-DL-苯基丙氨酸乙酯 盐酸盐

Database IDs

• CAS Number: 52031-05-7
• EC Number: 257-619-6
• MDL Number: MFCD00012531
• PubChem SID: 24849634; 162103261
• PubChem CID: 2723926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72353804
• LogD (pH = 7.4): 2.0507002
• Log P: 2.1843617
• Molar Refractivity: 59.4388 cm^3
• Polarizability: 23.696926 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: ClC6H4CH2CH(NH2)CO2C2H5·HCl

DETAILS

MP Biomedicals - 02150639

Hydrochloride
Inhibitor of phenylalanine-4-hydrolase and tryptophan-5-hydrolase.

Sigma Aldrich - 156787

Packaging
1, 5 g in glass bottle