3-(4-chlorophenyl)-1-ethoxy-1-oxopropan-2-aminium chloride

• ChemBase ID: 302303
• Molecular Formular: C11H15Cl2NO2
• Molecular Mass: 264.1483
• Monoisotopic Mass: 263.04798409
• SMILES: CCOC(=O)C(Cc1ccc(cc1)Cl)[NH3+].[Cl-]
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)Cl)[NH3+].[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: 3-(4-chlorophenyl)-1-ethoxy-1-oxopropan-2-aminium chloride
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-ethoxy-1-oxopropan-2-aminium chloride
• Synonyms: H-Phe(4-Cl)-OEt.HCl; 4-Chloro-DL-phenylalanine ethyl ester hydrochloride; DL-4-氯苯基丙氨酸乙基酯盐酸盐

Database IDs

• CAS Number: 52031-05-7
• EC Number: 257-619-6
• MDL Number: MFCD00012531
• Beilstein Number: 3574655

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.72353804
• LogD (pH = 7.4): 2.0507002
• Log P: 2.1843617
• Molar Refractivity: 70.7316 cm^3
• Polarizability: 23.639847 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 否

Product Information

• Purity: 98%