6-chloro-2-(2-methoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25480
• Molecular Formular: C17H12ClNO3
• Molecular Mass: 313.73508
• Monoisotopic Mass: 313.05057093
• SMILES: c1(nc2c(c(c1)C(=O)O)cc(cc2)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2ccc(cc2c(c1)C(=O)O)Cl
• InChI: InChI=1S/C17H12ClNO3/c1-22-16-5-3-2-4-11(16)15-9-13(17(20)21)12-8-10(18)6-7-14(12)19-15/h2-9H,1H3,(H,20,21)
• InChIKey: DJOFGJZYTDFRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(2-methoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-(2-methoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 6-Chloro-2-(2-methoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420112
• PubChem SID: 160988787
• PubChem CID: 5126436

CALCULATED PROPERTIES

• Acid pKa: 3.5548573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3288126
• LogD (pH = 7.4): 0.9095861
• Log P: 4.2679324
• Molar Refractivity: 83.2677 cm^3
• Polarizability: 34.611313 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false