6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56360
• Molecular Formular: C18H13BrClNO3
• Molecular Mass: 406.65772
• Monoisotopic Mass: 404.97673296
• SMILES: c1(nc2c(c(c1)C(=O)Cl)cc(cc2)Br)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc2ccc(cc2c(c1)C(=O)Cl)Br
• InChI: InChI=1S/C18H13BrClNO3/c1-23-11-4-5-12(17(8-11)24-2)16-9-14(18(20)22)13-7-10(19)3-6-15(13)21-16/h3-9H,1-2H3
• InChIKey: KOJIXYXHNXFBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride
• Synonyms: 6-Bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421108
• PubChem SID: 162061123
• PubChem CID: 46779265

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.808298
• LogD (pH = 7.4): 4.8082986
• Log P: 4.8082986
• Molar Refractivity: 96.4074 cm^3
• Polarizability: 39.36677 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false