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

• ChemBase ID: 273095
• Molecular Formular: C11H15Cl2NO2
• Molecular Mass: 264.1483
• Monoisotopic Mass: 263.04798409
• SMILES: C(=O)(CN(Cc1ccc(Cl)cc1)CC)O.Cl
• Canonical SMILES: CCN(Cc1ccc(cc1)Cl)CC(=O)O.Cl
• InChI: InChI=1S/C11H14ClNO2.ClH/c1-2-13(8-11(14)15)7-9-3-5-10(12)6-4-9;/h3-6H,2,7-8H2,1H3,(H,14,15);1H
• InChIKey: XJKYCOKACZDKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483262
• PubChem SID: 164329005
• PubChem CID: 54592744

CALCULATED PROPERTIES

• Acid pKa: 1.3983363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37650234
• LogD (pH = 7.4): -0.37940645
• Log P: -0.37653837
• Molar Refractivity: 60.2387 cm^3
• Polarizability: 23.446922 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.642

Product Information

• Purity: 95%