2,6,8-trimethylquinoline-4-carboxylic acid

• ChemBase ID: 31022
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c12c(nc(cc1C(=O)O)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)O
• InChI: InChI=1S/C13H13NO2/c1-7-4-8(2)12-10(5-7)11(13(15)16)6-9(3)14-12/h4-6H,1-3H3,(H,15,16)
• InChIKey: AODVVXXIFHFAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,8-trimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2,6,8-trimethylquinoline-4-carboxylic acid
• Synonyms: 2,6,8-trimethylquinoline-4-carboxylic acid; 2,6,8-Trimethyl-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 93189-20-9
• MDL Number: MFCD02741572
• PubChem SID: 160994329
• PubChem CID: 865218

CALCULATED PROPERTIES

• Acid pKa: 3.7955277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0504928
• LogD (pH = 7.4): -0.39559063
• Log P: 2.5902154
• Molar Refractivity: 61.9094 cm^3
• Polarizability: 24.570868 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