8-methylquinoline-3-carboxylic acid

• ChemBase ID: 806641
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1c(c2c(cc1)cc(cn2)C(=O)O)C
• Canonical SMILES: OC(=O)c1cnc2c(c1)cccc2C
• InChI: InChI=1S/C11H9NO2/c1-7-3-2-4-8-5-9(11(13)14)6-12-10(7)8/h2-6H,1H3,(H,13,14)
• InChIKey: IKQVXJGBIGBKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-methylquinoline-3-carboxylic acid
• Synonyms: 8-METHYL-QUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 71082-55-8

CALCULATED PROPERTIES

• Acid pKa: 3.9497514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54509056
• LogD (pH = 7.4): -0.9836289
• Log P: 1.9434116
• Molar Refractivity: 52.2767 cm^3
• Polarizability: 21.038614 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%