2,6-dichloro-3-(3-chloropropyl)quinoline

• ChemBase ID: 805106
• Molecular Formular: C12H10Cl3N
• Molecular Mass: 274.5735
• Monoisotopic Mass: 272.98788237
• SMILES: c1cc2c(cc1Cl)cc(c(n2)Cl)CCCCl
• Canonical SMILES: ClCCCc1cc2cc(Cl)ccc2nc1Cl
• InChI: InChI=1S/C12H10Cl3N/c13-5-1-2-8-6-9-7-10(14)3-4-11(9)16-12(8)15/h3-4,6-7H,1-2,5H2
• InChIKey: LWVIGCQJEPHKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-(3-chloropropyl)quinoline
• IUPAC Traditional name: 2,6-dichloro-3-(3-chloropropyl)quinoline
• Synonyms: 3-(3-CHLOROPROPYL)-2,6-DICHLOROQUINOLINE

Database IDs

• CAS Number: 948294-62-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8796377
• LogD (pH = 7.4): 4.879639
• Log P: 4.879639
• Molar Refractivity: 69.8731 cm^3
• Polarizability: 27.993885 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%