8-chloro-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25588
• Molecular Formular: C18H14ClNO4
• Molecular Mass: 343.76106
• Monoisotopic Mass: 343.06113561
• SMILES: n1c2c(c(cc1c1cc(c(cc1)OC)OC)C(=O)O)cccc2Cl
• Canonical SMILES: COc1ccc(cc1OC)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H14ClNO4/c1-23-15-7-6-10(8-16(15)24-2)14-9-12(18(21)22)11-4-3-5-13(19)17(11)20-14/h3-9H,1-2H3,(H,21,22)
• InChIKey: HMCBEZZOEOXKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422153
• PubChem SID: 160988895
• PubChem CID: 4363078

CALCULATED PROPERTIES

• Acid pKa: 3.5622942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1782503
• LogD (pH = 7.4): 0.75433123
• Log P: 4.1102614
• Molar Refractivity: 89.7309 cm^3
• Polarizability: 37.14241 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false