7-methoxy-2-methylquinoline-4-carboxylic acid

• ChemBase ID: 25007
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c12c(c(C(=O)O)cc(n1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)O)C
• InChI: InChI=1S/C12H11NO3/c1-7-5-10(12(14)15)9-4-3-8(16-2)6-11(9)13-7/h3-6H,1-2H3,(H,14,15)
• InChIKey: LZTXZKFXJBYRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 7-methoxy-2-methylquinoline-4-carboxylic acid
• Synonyms: 7-Methoxy-2-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 189815-81-4
• MDL Number: MFCD08691438
• PubChem SID: 160988314
• PubChem CID: 10775138

CALCULATED PROPERTIES

• Acid pKa: 2.611967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1617283
• LogD (pH = 7.4): -1.5891314
• Log P: 1.2637643
• Molar Refractivity: 58.2902 cm^3
• Polarizability: 23.548647 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false