4-{[(2-chloro-4-fluorophenyl)methyl]amino}butanoic acid hydrochloride

• ChemBase ID: 259543
• Molecular Formular: C11H14Cl2FNO2
• Molecular Mass: 282.1387632
• Monoisotopic Mass: 281.03856227
• SMILES: c1(c(ccc(c1)F)CNCCCC(=O)O)Cl.Cl
• Canonical SMILES: OC(=O)CCCNCc1ccc(cc1Cl)F.Cl
• InChI: InChI=1S/C11H13ClFNO2.ClH/c12-10-6-9(13)4-3-8(10)7-14-5-1-2-11(15)16;/h3-4,6,14H,1-2,5,7H2,(H,15,16);1H
• InChIKey: IZXHWNDSAMZBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-chloro-4-fluorophenyl)methyl]amino}butanoic acid hydrochloride
• IUPAC Traditional name: 4-{[(2-chloro-4-fluorophenyl)methyl]amino}butanoic acid hydrochloride
• Synonyms: 4-{[(2-chloro-4-fluorophenyl)methyl]amino}butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11858084
• PubChem SID: 164315453
• PubChem CID: 42935487

CALCULATED PROPERTIES

• Acid pKa: 3.5835667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19344704
• LogD (pH = 7.4): -0.19832617
• Log P: -0.19074066
• Molar Refractivity: 59.8662 cm^3
• Polarizability: 23.194008 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.289

Product Information

• Purity: 95%