2-chloro-3-(chloromethyl)-5,8-dimethylquinoline

• ChemBase ID: 805127
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: c1c(c2c(c(c1)C)cc(c(n2)Cl)CCl)C
• Canonical SMILES: ClCc1cc2c(C)ccc(c2nc1Cl)C
• InChI: InChI=1S/C12H11Cl2N/c1-7-3-4-8(2)11-10(7)5-9(6-13)12(14)15-11/h3-5H,6H2,1-2H3
• InChIKey: LXMYRGGRHMEXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(chloromethyl)-5,8-dimethylquinoline
• IUPAC Traditional name: 2-chloro-3-(chloromethyl)-5,8-dimethylquinoline
• Synonyms: 2-CHLORO-3-CHLOROMETHYL-5,8-DIMETHYLQUINOLINE

Database IDs

• CAS Number: 948290-65-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5691996
• LogD (pH = 7.4): 4.569207
• Log P: 4.569207
• Molar Refractivity: 65.7947 cm^3
• Polarizability: 26.048613 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%