2,4-dimethylfuro[3,2-c]quinoline-8-carboxylic acid

• ChemBase ID: 14034
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: c12c3c(c(nc1ccc(c2)C(=O)O)C)cc(o3)C
• Canonical SMILES: Cc1oc2c(c1)c(C)nc1c2cc(cc1)C(=O)O
• InChI: InChI=1S/C14H11NO3/c1-7-5-10-8(2)15-12-4-3-9(14(16)17)6-11(12)13(10)18-7/h3-6H,1-2H3,(H,16,17)
• InChIKey: SVRZXPWIRNVBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00426084
• PubChem SID: 160977341
• PubChem CID: 780970

CALCULATED PROPERTIES

• Acid pKa: 2.9540467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80750597
• LogD (pH = 7.4): -0.8262724
• Log P: 1.5500722
• Molar Refractivity: 65.8178 cm^3
• Polarizability: 27.189272 Å^3
• Polar Surface Area: 63.33 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