ethyl 3-amino-2-phenylpropanoate hydrochloride

• ChemBase ID: 282340
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(C(=O)OCC)(c1ccccc1)CN.Cl
• Canonical SMILES: NCC(c1ccccc1)C(=O)OCC.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3;1H
• InChIKey: NNJRPZZMNBNRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00267564
• PubChem SID: 180667871
• PubChem CID: 15915818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5962666
• LogD (pH = 7.4): -0.19324219
• Log P: 1.2690295
• Molar Refractivity: 54.89 cm^3
• Polarizability: 21.823412 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.53

Product Information

• Purity: 95%