4-chloro-8-ethyl-2-methylquinoline

• ChemBase ID: 807586
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: c1c(c2c(cc1)c(cc(n2)C)Cl)CC
• Canonical SMILES: CCc1cccc2c1nc(C)cc2Cl
• InChI: InChI=1S/C12H12ClN/c1-3-9-5-4-6-10-11(13)7-8(2)14-12(9)10/h4-7H,3H2,1-2H3
• InChIKey: LKUTYUVKHODNGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-ethyl-2-methylquinoline
• IUPAC Traditional name: 4-chloro-8-ethyl-2-methylquinoline
• Synonyms: 4-CHLORO-8-ETHYL-2-METHYLQUINOLINE

Database IDs

• CAS Number: 63136-24-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8100476
• LogD (pH = 7.4): 3.824123
• Log P: 3.8243053
• Molar Refractivity: 59.0178 cm^3
• Polarizability: 24.217184 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%