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

• ChemBase ID: 25482
• Molecular Formular: C17H12ClNO3
• Molecular Mass: 313.73508
• Monoisotopic Mass: 313.05057093
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)OC)ccc(c2)Cl)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl
• InChI: InChI=1S/C17H12ClNO3/c1-22-12-5-2-10(3-6-12)16-9-14(17(20)21)13-8-11(18)4-7-15(13)19-16/h2-9H,1H3,(H,20,21)
• InChIKey: FXTAXDJWNKIIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419303
• PubChem SID: 160988789
• PubChem CID: 4277393

CALCULATED PROPERTIES

• Acid pKa: 3.5576613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3301547
• LogD (pH = 7.4): 0.9100452
• Log P: 4.2679324
• Molar Refractivity: 83.2677 cm^3
• Polarizability: 34.60433 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