2-chloro-3-(2-chloroethyl)-8-methylquinoline

• ChemBase ID: 806258
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: c1c(c2c(cc1)cc(c(n2)Cl)CCCl)C
• Canonical SMILES: ClCCc1cc2cccc(c2nc1Cl)C
• InChI: InChI=1S/C12H11Cl2N/c1-8-3-2-4-9-7-10(5-6-13)12(14)15-11(8)9/h2-4,7H,5-6H2,1H3
• InChIKey: JGXGLVKAPGSCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(2-chloroethyl)-8-methylquinoline
• IUPAC Traditional name: 2-chloro-3-(2-chloroethyl)-8-methylquinoline
• Synonyms: 2-CHLORO-3-(2-CHLOROETHYL)-8-METHYLQUINOLINE

Database IDs

• CAS Number: 63742-82-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3444357
• LogD (pH = 7.4): 4.3444467
• Log P: 4.344447
• Molar Refractivity: 65.5085 cm^3
• Polarizability: 26.045778 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%