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

• ChemBase ID: 805121
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: c1cc2c(cc1)cc(c(n2)Cl)CCCCl
• Canonical SMILES: ClCCCc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C12H11Cl2N/c13-7-3-5-10-8-9-4-1-2-6-11(9)15-12(10)14/h1-2,4,6,8H,3,5,7H2
• InChIKey: QCYHXZIFBMOXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 159383-54-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2755833
• LogD (pH = 7.4): 4.275594
• Log P: 4.275594
• Molar Refractivity: 65.0683 cm^3
• Polarizability: 26.125933 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%