2-chloro-3-(2-chloroethyl)-6-methylquinoline

• ChemBase ID: 805096
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: c1cc2c(cc1C)cc(c(n2)Cl)CCCl
• Canonical SMILES: Cc1cc2cc(CCCl)c(nc2cc1)Cl
• InChI: InChI=1S/C12H11Cl2N/c1-8-2-3-11-10(6-8)7-9(4-5-13)12(14)15-11/h2-3,6-7H,4-5H2,1H3
• InChIKey: GFPYKOMHMFVDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(2-chloroethyl)-6-methylquinoline
• IUPAC Traditional name: 2-chloro-3-(2-chloroethyl)-6-methylquinoline
• Synonyms: 2-CHLORO-3-(2-CHLOROETHYL)-6-METHYLQUINOLINE

Database IDs

• CAS Number: 62595-02-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3444324
• LogD (pH = 7.4): 4.3444467
• Log P: 4.344447
• Molar Refractivity: 65.5085 cm^3
• Polarizability: 26.044806 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%