2,3,6-trimethylquinoline-4-carboxylic acid

• ChemBase ID: 306703
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)O)c(c(n2)C)C
• InChI: InChI=1S/C13H13NO2/c1-7-4-5-11-10(6-7)12(13(15)16)8(2)9(3)14-11/h4-6H,1-3H3,(H,15,16)
• InChIKey: RUYKALAWHTVPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2,3,6-trimethylquinoline-4-carboxylic acid
• Synonyms: 2,3,6-trimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD08059746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8566306
• LogD (pH = 7.4): -0.4550483
• Log P: 2.287546
• Molar Refractivity: 61.9094 cm^3
• Polarizability: 24.570272 Å^3
• Polar Surface Area: 50.19 Å^2