2-(furan-2-yl)-5,7-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 262783
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1(c2c(nc(c1)c1occc1)cc(cc2C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(cc2C(=O)O)c1ccco1
• InChI: InChI=1S/C16H13NO3/c1-9-6-10(2)15-11(16(18)19)8-12(17-13(15)7-9)14-4-3-5-20-14/h3-8H,1-2H3,(H,18,19)
• InChIKey: AUSJURIGABYHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5,7-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-yl)-5,7-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(furan-2-yl)-5,7-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD04035167
• PubChem SID: 164318693
• PubChem CID: 1133878

CALCULATED PROPERTIES

• Acid pKa: 3.555155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.96905
• LogD (pH = 7.4): 0.5501432
• Log P: 3.9086485
• Molar Refractivity: 74.473 cm^3
• Polarizability: 30.64624 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.665

Product Information

• Purity: 95%