2,7,8-trimethylquinoline-4-carboxylic acid

• ChemBase ID: 306704
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c12c(c(C(=O)O)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C13H13NO2/c1-7-4-5-10-11(13(15)16)6-8(2)14-12(10)9(7)3/h4-6H,1-3H3,(H,15,16)
• InChIKey: HRQOZCJRHHXDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2,7,8-trimethylquinoline-4-carboxylic acid
• Synonyms: 2,7,8-trimethylquinoline-4-carboxylic acid; 2,7,8-trimethyl-4-quinolinecarboxylic acid

Database IDs

• CAS Number: 436096-46-7
• MDL Number: MFCD04035477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0392472
• LogD (pH = 7.4): -0.398755
• Log P: 2.4484663
• Molar Refractivity: 61.9094 cm^3
• Polarizability: 24.57067 Å^3
• Polar Surface Area: 50.19 Å^2