ethyl 2-(cyclopropylamino)-3-phenylpropanoate hydrochloride

• ChemBase ID: 271450
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: C(C(=O)OCC)(NC1CC1)Cc1ccccc1.Cl
• Canonical SMILES: CCOC(=O)C(Cc1ccccc1)NC1CC1.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-2-17-14(16)13(15-12-8-9-12)10-11-6-4-3-5-7-11;/h3-7,12-13,15H,2,8-10H2,1H3;1H
• InChIKey: HHOWBUVKQJKXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977130
• PubChem SID: 164327360
• PubChem CID: 50988241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8123319
• LogD (pH = 7.4): 2.4589856
• Log P: 2.478462
• Molar Refractivity: 66.6198 cm^3
• Polarizability: 26.623575 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.433

Product Information

• Purity: 95%