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

• ChemBase ID: 263430
• Molecular Formular: C10H13ClFNO2
• Molecular Mass: 233.6671232
• Monoisotopic Mass: 233.06188456
• SMILES: C(C(=O)OC)C(c1ccc(cc1)F)N.Cl
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)F)N.Cl
• InChI: InChI=1S/C10H12FNO2.ClH/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H
• InChIKey: FTWIARNFLMJNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196082
• PubChem SID: 164319340
• PubChem CID: 45792337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6736192
• LogD (pH = 7.4): -0.21947733
• Log P: 1.1623733
• Molar Refractivity: 49.9711 cm^3
• Polarizability: 19.669313 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.233

Product Information

• Purity: 95%