ethyl 3-(4-aminophenyl)propanoate hydrochloride

• ChemBase ID: 277975
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(CCc1ccc(N)cc1)OCC.Cl
• Canonical SMILES: CCOC(=O)CCc1ccc(cc1)N.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9;/h3-4,6-7H,2,5,8,12H2,1H3;1H
• InChIKey: HYMQMENCNJEXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-aminophenyl)propanoate hydrochloride
• IUPAC Traditional name: ethyl 3-(4-aminophenyl)propanoate hydrochloride
• Synonyms: ethyl 3-(4-aminophenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD19982470
• PubChem SID: 164333885
• PubChem CID: 20304354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7035977
• LogD (pH = 7.4): 1.729005
• Log P: 1.7293389
• Molar Refractivity: 56.1847 cm^3
• Polarizability: 21.437624 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.581

Product Information

• Purity: 95%