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

• ChemBase ID: 265566
• Molecular Formular: C11H15Cl2NO2
• Molecular Mass: 264.1483
• Monoisotopic Mass: 263.04798409
• SMILES: c1(c(Cl)cccc1)CNCCCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCCNCc1ccccc1Cl.Cl
• InChI: InChI=1S/C11H14ClNO2.ClH/c12-10-5-2-1-4-9(10)8-13-7-3-6-11(14)15;/h1-2,4-5,13H,3,6-8H2,(H,14,15);1H
• InChIKey: ZCPODQHATAXDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705792
• PubChem SID: 164321476
• PubChem CID: 47002452

CALCULATED PROPERTIES

• Acid pKa: 3.908839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3406567
• LogD (pH = 7.4): -0.3379585
• Log P: -0.33430877
• Molar Refractivity: 59.6498 cm^3
• Polarizability: 23.451405 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.146

Product Information

• Purity: 95%