7-bromo-2-chloro-3-(3-chloropropyl)quinoline

• ChemBase ID: 805113
• Molecular Formular: C12H10BrCl2N
• Molecular Mass: 319.0245
• Monoisotopic Mass: 316.93736669
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)CCCCl)Br
• Canonical SMILES: ClCCCc1cc2ccc(cc2nc1Cl)Br
• InChI: InChI=1S/C12H10BrCl2N/c13-10-4-3-8-6-9(2-1-5-14)12(15)16-11(8)7-10/h3-4,6-7H,1-2,5H2
• InChIKey: PDRMLXVXALIADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-chloro-3-(3-chloropropyl)quinoline
• IUPAC Traditional name: 7-bromo-2-chloro-3-(3-chloropropyl)quinoline
• Synonyms: 2-CHLORO-3-(3-CHLOROPROPYL)-7-BROMOQUINOLINE

Database IDs

• CAS Number: 848170-47-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.044345
• LogD (pH = 7.4): 5.044347
• Log P: 5.044347
• Molar Refractivity: 72.6911 cm^3
• Polarizability: 28.885399 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%