2-[(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)methyl]quinolin-1-ium chloride

• ChemBase ID: 181578
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: [nH+]1c(CC2OC(=O)C=C2C)ccc2c1cccc2.[Cl-]
• Canonical SMILES: O=C1C=C(C(O1)Cc1ccc2c([nH+]1)cccc2)C.[Cl-]
• InChI: InChI=1S/C15H13NO2.ClH/c1-10-8-15(17)18-14(10)9-12-7-6-11-4-2-3-5-13(11)16-12;/h2-8,14H,9H2,1H3;1H
• InChIKey: RHRLYSJCVQSJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)methyl]quinolin-1-ium chloride
• IUPAC Traditional name: 2-[(3-methyl-5-oxo-2H-furan-2-yl)methyl]quinolin-1-ium chloride

Database IDs

• PubChem SID: 164237488
• PubChem CID: 18527593

CALCULATED PROPERTIES

• Acid pKa: 7.0999093
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.987429
• LogD (pH = 7.4): 2.5316238
• Log P: 3.0403564
• Molar Refractivity: 69.6684 cm^3
• Polarizability: 28.048344 Å^3
• Polar Surface Area: 40.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds