2,6,7-trimethylquinoline-3-carboxylic acid

• ChemBase ID: 806648
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(cc2c(cc1C)cc(c(n2)C)C(=O)O)C
• Canonical SMILES: Cc1cc2cc(C(=O)O)c(nc2cc1C)C
• InChI: InChI=1S/C13H13NO2/c1-7-4-10-6-11(13(15)16)9(3)14-12(10)5-8(7)2/h4-6H,1-3H3,(H,15,16)
• InChIKey: HTABCEYMZVHZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,7-trimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,6,7-trimethylquinoline-3-carboxylic acid
• Synonyms: 2,6,7-TRIMETHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 892874-85-0

CALCULATED PROPERTIES

• Acid pKa: 2.0966284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96366453
• LogD (pH = 7.4): -0.27437457
• Log P: 1.177067
• Molar Refractivity: 61.9094 cm^3
• Polarizability: 24.566505 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%