7,8-dimethyl-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 57072
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: c1c(c(c2c(c1)c(cc(n2)c1ccc(o1)C)C(=O)O)C)C
• Canonical SMILES: Cc1ccc(o1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C17H15NO3/c1-9-4-6-12-13(17(19)20)8-14(18-16(12)11(9)3)15-7-5-10(2)21-15/h4-8H,1-3H3,(H,19,20)
• InChIKey: TUQWVAUXLQTYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7,8-dimethyl-2-(5-methylfuran-2-yl)quinoline-4-carboxylic acid
• Synonyms: 7,8-Dimethyl-2-(5-methyl-2-furyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD05175054
• PubChem SID: 162061835
• PubChem CID: 4600767

CALCULATED PROPERTIES

• Acid pKa: 3.5736248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.18701
• LogD (pH = 7.4): 0.7560069
• Log P: 4.1082096
• Molar Refractivity: 79.6227 cm^3
• Polarizability: 32.411736 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false