ethyl 3-amino-3-(4-fluorophenyl)propanoate hydrochloride

• ChemBase ID: 264478
• Molecular Formular: C11H15ClFNO2
• Molecular Mass: 247.6937032
• Monoisotopic Mass: 247.07753463
• SMILES: C(C(=O)OCC)C(c1ccc(cc1)F)N.Cl
• Canonical SMILES: CCOC(=O)CC(c1ccc(cc1)F)N.Cl
• InChI: InChI=1S/C11H14FNO2.ClH/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8;/h3-6,10H,2,7,13H2,1H3;1H
• InChIKey: ONYRFCZWESOMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02663239
• PubChem SID: 164320388
• PubChem CID: 16495255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3168092
• LogD (pH = 7.4): 0.13733593
• Log P: 1.5191814
• Molar Refractivity: 54.7197 cm^3
• Polarizability: 21.5009 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%