2,5-dichloro-3-(3-chloropropyl)-8-methylquinoline

• ChemBase ID: 805159
• Molecular Formular: C13H12Cl3N
• Molecular Mass: 288.60008
• Monoisotopic Mass: 287.00353243
• SMILES: c1c(c2c(c(c1)Cl)cc(c(n2)Cl)CCCCl)C
• Canonical SMILES: ClCCCc1cc2c(Cl)ccc(c2nc1Cl)C
• InChI: InChI=1S/C13H12Cl3N/c1-8-4-5-11(15)10-7-9(3-2-6-14)13(16)17-12(8)10/h4-5,7H,2-3,6H2,1H3
• InChIKey: GSXJOMGMWNSKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-(3-chloropropyl)-8-methylquinoline
• IUPAC Traditional name: 2,5-dichloro-3-(3-chloropropyl)-8-methylquinoline
• Synonyms: 3-(3-CHLOROPROPYL)-2,5-DICHLORO-8-METHYLQUINOLINE

Database IDs

• CAS Number: 948291-96-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3930583
• LogD (pH = 7.4): 5.39306
• Log P: 5.39306
• Molar Refractivity: 74.9143 cm^3
• Polarizability: 29.76416 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%