2,5,7-trimethylquinoline-3-carboxylic acid

• ChemBase ID: 805005
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(cc2c(c(c1)C)cc(c(n2)C)C(=O)O)C
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(c(c2)C(=O)O)C
• InChI: InChI=1S/C13H13NO2/c1-7-4-8(2)10-6-11(13(15)16)9(3)14-12(10)5-7/h4-6H,1-3H3,(H,15,16)
• InChIKey: XKRJSXZTFXNQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,5,7-trimethylquinoline-3-carboxylic acid
• Synonyms: 2,5,7-TRIMETHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948290-95-7

CALCULATED PROPERTIES

• Acid pKa: 2.1098452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9491958
• LogD (pH = 7.4): -0.17807652
• Log P: 1.0732566
• Molar Refractivity: 61.9094 cm^3
• Polarizability: 24.566643 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%