4-{[(3-fluorophenyl)methyl]amino}butanoic acid hydrochloride

• ChemBase ID: 260294
• Molecular Formular: C11H15ClFNO2
• Molecular Mass: 247.6937032
• Monoisotopic Mass: 247.07753463
• SMILES: C(=O)(O)CCCNCc1cc(F)ccc1.Cl
• Canonical SMILES: OC(=O)CCCNCc1cccc(c1)F.Cl
• InChI: InChI=1S/C11H14FNO2.ClH/c12-10-4-1-3-9(7-10)8-13-6-2-5-11(14)15;/h1,3-4,7,13H,2,5-6,8H2,(H,14,15);1H
• InChIKey: OAKHLBPOMZNDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-fluorophenyl)methyl]amino}butanoic acid hydrochloride
• IUPAC Traditional name: 4-{[(3-fluorophenyl)methyl]amino}butanoic acid hydrochloride
• Synonyms: 4-{[(3-fluorophenyl)methyl]amino}butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12197162
• PubChem SID: 164316204
• PubChem CID: 45791540

CALCULATED PROPERTIES

• Acid pKa: 3.9198291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8026739
• LogD (pH = 7.4): -0.7953638
• Log P: -0.79438096
• Molar Refractivity: 55.0614 cm^3
• Polarizability: 21.256727 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%