6-bromo-2-butyl-4-chloroquinoline

• ChemBase ID: 804677
• Molecular Formular: C13H13BrClN
• Molecular Mass: 298.60602
• Monoisotopic Mass: 296.9919891
• SMILES: c1cc2c(cc1Br)c(cc(n2)CCCC)Cl
• Canonical SMILES: CCCCc1cc(Cl)c2c(n1)ccc(c2)Br
• InChI: InChI=1S/C13H13BrClN/c1-2-3-4-10-8-12(15)11-7-9(14)5-6-13(11)16-10/h5-8H,2-4H2,1H3
• InChIKey: FGMGBKLULQORBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-butyl-4-chloroquinoline
• IUPAC Traditional name: 6-bromo-2-butyl-4-chloroquinoline
• Synonyms: 6-BROMO-4-CHLORO-2-BUTYLQUINOLINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2234344
• LogD (pH = 7.4): 5.224725
• Log P: 5.224741
• Molar Refractivity: 70.8273 cm^3
• Polarizability: 28.786942 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%