ethyl 2-(methylamino)-3-phenylpropanoate hydrochloride

• ChemBase ID: 271698
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(=O)(C(Cc1ccccc1)NC)OCC.Cl
• Canonical SMILES: CCOC(=O)C(Cc1ccccc1)NC.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-3-15-12(14)11(13-2)9-10-7-5-4-6-8-10;/h4-8,11,13H,3,9H2,1-2H3;1H
• InChIKey: QWUFIEOKYIHLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(methylamino)-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: ethyl 2-(methylamino)-3-phenylpropanoate hydrochloride
• Synonyms: ethyl 2-(methylamino)-3-phenylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD18089410
• PubChem SID: 164327608
• PubChem CID: 21907275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1470348
• LogD (pH = 7.4): 1.9794178
• Log P: 2.0128975
• Molar Refractivity: 59.4086 cm^3
• Polarizability: 23.668531 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.849

Product Information

• Purity: 95%