5,8-dimethylquinoline-3-carboxylic acid

• ChemBase ID: 805241
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1c(c2c(c(c1)C)cc(cn2)C(=O)O)C
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(C)ccc2C
• InChI: InChI=1S/C12H11NO2/c1-7-3-4-8(2)11-10(7)5-9(6-13-11)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: MXKOVYWLTMCDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 5,8-dimethylquinoline-3-carboxylic acid
• Synonyms: 5,8-DIMETHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 763893-29-4

CALCULATED PROPERTIES

• Acid pKa: 2.7739735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0763394
• LogD (pH = 7.4): -0.4590355
• Log P: 2.2312863
• Molar Refractivity: 57.3179 cm^3
• Polarizability: 22.80321 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%