7,8-dimethyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl chloride

• ChemBase ID: 57134
• Molecular Formular: C17H14ClNO2
• Molecular Mass: 299.75156
• Monoisotopic Mass: 299.07130637
• SMILES: c1c(c(c2c(c1)c(cc(n2)c1ccc(o1)C)C(=O)Cl)C)C
• Canonical SMILES: Cc1ccc(o1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C17H14ClNO2/c1-9-4-6-12-13(17(18)20)8-14(19-16(12)11(9)3)15-7-5-10(2)21-15/h4-8H,1-3H3
• InChIKey: LYMZIIWAWCYCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 7,8-dimethyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl chloride
• Synonyms: 7,8-Dimethyl-2-(5-methyl-2-furyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD12198067
• PubChem SID: 162061897
• PubChem CID: 46779816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.641538
• LogD (pH = 7.4): 4.6415396
• Log P: 4.6415396
• Molar Refractivity: 83.4812 cm^3
• Polarizability: 33.821964 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