7,8-dimethylquinoline-3-carboxylic acid

• ChemBase ID: 805300
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(c(c2c(cc1)cc(cn2)C(=O)O)C)C
• Canonical SMILES: OC(=O)c1cnc2c(c1)ccc(c2C)C
• InChI: InChI=1S/C12H11NO2/c1-7-3-4-9-5-10(12(14)15)6-13-11(9)8(7)2/h3-6H,1-2H3,(H,14,15)
• InChIKey: XRULEXYPJZHNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 7,8-dimethylquinoline-3-carboxylic acid
• Synonyms: 7,8-DIMETHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 71082-60-5

CALCULATED PROPERTIES

• Acid pKa: 2.7556605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0750121
• LogD (pH = 7.4): -0.46014106
• Log P: 2.2586172
• Molar Refractivity: 57.3179 cm^3
• Polarizability: 22.802845 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%