2-(2H-1,3-benzodioxol-5-yl)-6-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56408
• Molecular Formular: C18H12ClNO3
• Molecular Mass: 325.74578
• Monoisotopic Mass: 325.05057093
• SMILES: c1(c2c(nc(c1)c1cc3c(OCO3)cc1)ccc(c2)C)C(=O)Cl
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1ccc2c(c1)OCO2)C(=O)Cl
• InChI: InChI=1S/C18H12ClNO3/c1-10-2-4-14-12(6-10)13(18(19)21)8-15(20-14)11-3-5-16-17(7-11)23-9-22-16/h2-8H,9H2,1H3
• InChIKey: IXMUHHLQSJKZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-6-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-6-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(1,3-Benzodioxol-5-yl)-6-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421176
• PubChem SID: 162061171
• PubChem CID: 46779312

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4915075
• LogD (pH = 7.4): 4.4915433
• Log P: 4.491544
• Molar Refractivity: 86.6663 cm^3
• Polarizability: 35.86929 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false