6-chloro-2-(5-methylfuran-2-yl)quinoline-4-carbonyl chloride

• ChemBase ID: 56490
• Molecular Formular: C15H9Cl2NO2
• Molecular Mass: 306.14346
• Monoisotopic Mass: 305.00103389
• SMILES: c1(c2c(nc(c3oc(cc3)C)c1)ccc(c2)Cl)C(=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1ccc(o1)C)C(=O)Cl
• InChI: InChI=1S/C15H9Cl2NO2/c1-8-2-5-14(20-8)13-7-11(15(17)19)10-6-9(16)3-4-12(10)18-13/h2-7H,1H3
• InChIKey: LYLPNGVLDSFNIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(5-methylfuran-2-yl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-chloro-2-(5-methylfuran-2-yl)quinoline-4-carbonyl chloride
• Synonyms: 6-Chloro-2-(5-methyl-2-furyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421274
• PubChem SID: 162061253
• PubChem CID: 46779394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2187414
• LogD (pH = 7.4): 4.2187414
• Log P: 4.2187414
• Molar Refractivity: 78.2036 cm^3
• Polarizability: 32.13966 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false