ethyl 2-amino-3-phenylpropanoate hydrochloride

• ChemBase ID: 262241
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(C(Cc1ccccc1)N)OCC.Cl
• Canonical SMILES: CCOC(=O)C(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
• InChIKey: FPFQPLFYTKMCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-3-phenylpropanoate hydrochloride
• Synonyms: ethyl 2-amino-3-phenylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD02063363
• PubChem SID: 164318151
• PubChem CID: 11333687

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: 128 - 130°C
• Hydrophobicity(logP): 1.728

Product Information

• Purity: 95%