2-chloro-3-(3-chloropropyl)-6-methoxyquinoline

• ChemBase ID: 805110
• Molecular Formular: C13H13Cl2NO
• Molecular Mass: 270.15442
• Monoisotopic Mass: 269.0374194
• SMILES: c1cc2c(cc1OC)cc(c(n2)Cl)CCCCl
• Canonical SMILES: COc1cc2cc(CCCCl)c(nc2cc1)Cl
• InChI: InChI=1S/C13H13Cl2NO/c1-17-11-4-5-12-10(8-11)7-9(3-2-6-14)13(15)16-12/h4-5,7-8H,2-3,6H2,1H3
• InChIKey: YTYKURZXNARJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(3-chloropropyl)-6-methoxyquinoline
• IUPAC Traditional name: 2-chloro-3-(3-chloropropyl)-6-methoxyquinoline
• Synonyms: 2-CHLORO-3-(3-CHLOROPROPYL)-6-METHOXYQUINOLINE

Database IDs

• CAS Number: 159383-57-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1179085
• LogD (pH = 7.4): 4.117923
• Log P: 4.117923
• Molar Refractivity: 71.5315 cm^3
• Polarizability: 28.637815 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%