2-[6-chloro-4-(2-chlorophenyl)-2-methylquinolin-3-yl]acetic acid hydrochloride

• ChemBase ID: 233927
• Molecular Formular: C18H14Cl3NO2
• Molecular Mass: 382.66826
• Monoisotopic Mass: 381.00901173
• SMILES: c1(c(c(nc2c1cc(cc2)Cl)C)CC(=O)O)c1c(Cl)cccc1.Cl
• Canonical SMILES: OC(=O)Cc1c(C)nc2c(c1c1ccccc1Cl)cc(cc2)Cl.Cl
• InChI: InChI=1S/C18H13Cl2NO2.ClH/c1-10-13(9-17(22)23)18(12-4-2-3-5-15(12)20)14-8-11(19)6-7-16(14)21-10;/h2-8H,9H2,1H3,(H,22,23);1H
• InChIKey: DZQXTBPAIWTYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-chloro-4-(2-chlorophenyl)-2-methylquinolin-3-yl]acetic acid hydrochloride
• IUPAC Traditional name: [6-chloro-4-(2-chlorophenyl)-2-methylquinolin-3-yl]acetic acid hydrochloride
• Synonyms: [6-chloro-4-(2-chlorophenyl)-2-methylquinolin-3-yl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD08448145
• PubChem SID: 164289837
• PubChem CID: 20847934

CALCULATED PROPERTIES

• Acid pKa: 4.427473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5149279
• LogD (pH = 7.4): 1.7872645
• Log P: 4.358647
• Molar Refractivity: 90.6242 cm^3
• Polarizability: 37.57524 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.583

Product Information

• Purity: 95%
• Salt Data: HCl