2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)acetic acid hydrochloride

• ChemBase ID: 233272
• Molecular Formular: C18H15Cl2NO2
• Molecular Mass: 348.2232
• Monoisotopic Mass: 347.04798409
• SMILES: c1(c(c2c(nc1C)ccc(c2)Cl)c1ccccc1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cc1c(C)nc2c(c1c1ccccc1)cc(cc2)Cl.Cl
• InChI: InChI=1S/C18H14ClNO2.ClH/c1-11-14(10-17(21)22)18(12-5-3-2-4-6-12)15-9-13(19)7-8-16(15)20-11;/h2-9H,10H2,1H3,(H,21,22);1H
• InChIKey: HIEOMWWMJYLUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)acetic acid hydrochloride
• IUPAC Traditional name: (6-chloro-2-methyl-4-phenylquinolin-3-yl)acetic acid hydrochloride
• Synonyms: (6-chloro-2-methyl-4-phenylquinolin-3-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD08445274
• PubChem SID: 164289182
• PubChem CID: 20847930

CALCULATED PROPERTIES

• Acid pKa: 4.6577086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0559769
• LogD (pH = 7.4): 1.3123194
• Log P: 3.6297116
• Molar Refractivity: 85.8194 cm^3
• Polarizability: 35.73445 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.114

Product Information

• Purity: 95%
• Salt Data: HCl