2-(2H-1,3-benzodioxol-5-yl)-7-chloro-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56610
• Molecular Formular: C18H11Cl2NO3
• Molecular Mass: 360.19084
• Monoisotopic Mass: 359.01159858
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1cc2c(OCO2)cc1
• Canonical SMILES: ClC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H11Cl2NO3/c1-9-13(19)4-3-11-12(18(20)22)7-14(21-17(9)11)10-2-5-15-16(6-10)24-8-23-15/h2-7H,8H2,1H3
• InChIKey: RMUXKQCTXWKWRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-7-chloro-8-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-7-chloro-8-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(1,3-Benzodioxol-5-yl)-7-chloro-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422888
• PubChem SID: 162061373
• PubChem CID: 46779508

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0955844
• LogD (pH = 7.4): 5.095588
• Log P: 5.095588
• Molar Refractivity: 91.4711 cm^3
• Polarizability: 37.72912 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false