2,4-dimethylquinoline-7-carboxylic acid

• ChemBase ID: 56012
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c12nc(cc(c1ccc(C(=O)O)c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)cc(cc2)C(=O)O
• InChI: InChI=1S/C12H11NO2/c1-7-5-8(2)13-11-6-9(12(14)15)3-4-10(7)11/h3-6H,1-2H3,(H,14,15)
• InChIKey: IWKCHSWYNHEKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylquinoline-7-carboxylic acid
• IUPAC Traditional name: 2,4-dimethylquinoline-7-carboxylic acid
• Synonyms: 2,4-Dimethylquinoline-7-carboxylic acid; 2,4-dimethyl-7-quinolinecarboxylic acid

Database IDs

• CAS Number: 936074-38-3
• MDL Number: MFCD09261473
• PubChem SID: 162060775
• PubChem CID: 16767384

CALCULATED PROPERTIES

• Acid pKa: 1.6914376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43959647
• LogD (pH = 7.4): -0.6438906
• Log P: 0.5406782
• Molar Refractivity: 56.8682 cm^3
• Polarizability: 22.798893 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false