5,7-dimethylquinoline-3-carboxylic acid

• ChemBase ID: 805234
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(cc2c(c(c1)C)cc(cn2)C(=O)O)C
• Canonical SMILES: Cc1cc(C)c2c(c1)ncc(c2)C(=O)O
• InChI: InChI=1S/C12H11NO2/c1-7-3-8(2)10-5-9(12(14)15)6-13-11(10)4-7/h3-6H,1-2H3,(H,14,15)
• InChIKey: ALHSWTYNMZHUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 5,7-dimethylquinoline-3-carboxylic acid
• Synonyms: 5,7-DIMETHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948293-95-6

CALCULATED PROPERTIES

• Acid pKa: 1.9994208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1501535
• LogD (pH = 7.4): -0.3242483
• Log P: 1.5441678
• Molar Refractivity: 57.3179 cm^3
• Polarizability: 22.801413 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%