2,5,7-trimethylquinoline-4-carboxylic acid

• ChemBase ID: 306705
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(c2c(nc(c1)C)cc(cc2C)C)C(=O)O
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)O)C
• InChI: InChI=1S/C13H13NO2/c1-7-4-8(2)12-10(13(15)16)6-9(3)14-11(12)5-7/h4-6H,1-3H3,(H,15,16)
• InChIKey: NQKOJRQDEGEPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2,5,7-trimethylquinoline-4-carboxylic acid
• Synonyms: 2,5,7-trimethylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 436092-02-3
• MDL Number: MFCD04035156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91624457
• LogD (pH = 7.4): 0.2671429
• Log P: 0.9377473
• Molar Refractivity: 61.9094 cm^3
• Polarizability: 24.569607 Å^3
• Polar Surface Area: 50.19 Å^2