4-{[(4-fluorophenyl)methyl]amino}butanoic acid hydrochloride

• ChemBase ID: 260012
• Molecular Formular: C11H15ClFNO2
• Molecular Mass: 247.6937032
• Monoisotopic Mass: 247.07753463
• SMILES: C(=O)(O)CCCNCc1ccc(F)cc1.Cl
• Canonical SMILES: OC(=O)CCCNCc1ccc(cc1)F.Cl
• InChI: InChI=1S/C11H14FNO2.ClH/c12-10-5-3-9(4-6-10)8-13-7-1-2-11(14)15;/h3-6,13H,1-2,7-8H2,(H,14,15);1H
• InChIKey: XZBHASNFFNGHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-fluorophenyl)methyl]amino}butanoic acid hydrochloride
• IUPAC Traditional name: 4-{[(4-fluorophenyl)methyl]amino}butanoic acid hydrochloride
• Synonyms: 4-{[(4-fluorophenyl)methyl]amino}butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12197098
• PubChem SID: 164315922
• PubChem CID: 45791477

CALCULATED PROPERTIES

• Acid pKa: 3.9896905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8042738
• LogD (pH = 7.4): -0.79508144
• Log P: -0.7943137
• Molar Refractivity: 55.0614 cm^3
• Polarizability: 21.25674 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.424

Product Information

• Purity: 95%