2,4-dimethyl-2H,3H-furo[3,2-c]quinoline-8-carboxylic acid

• ChemBase ID: 12701
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(ccc2c(c1)c1c(c(n2)C)CC(O1)C)C(=O)O
• Canonical SMILES: CC1Cc2c(O1)c1cc(ccc1nc2C)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-7-5-10-8(2)15-12-4-3-9(14(16)17)6-11(12)13(10)18-7/h3-4,6-7H,5H2,1-2H3,(H,16,17)
• InChIKey: HZMWUIGUTIJYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-2H,3H-furo[3,2-c]quinoline-8-carboxylic acid
• IUPAC Traditional name: 2,4-dimethyl-2H,3H-furo[3,2-c]quinoline-8-carboxylic acid
• Synonyms: 2,4-Dimethyl-2,3-dihydro-furo[3,2-c]quinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD00440580
• PubChem SID: 160976008
• PubChem CID: 3128930

CALCULATED PROPERTIES

• Acid pKa: 3.491133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.230033
• LogD (pH = 7.4): -0.3392104
• Log P: 0.24535865
• Molar Refractivity: 66.0186 cm^3
• Polarizability: 26.41879 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds