2-chloro-3-ethyl-8-methylquinoline

• ChemBase ID: 62552
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: n1c(c(cc2c1c(ccc2)C)CC)Cl
• Canonical SMILES: CCc1cc2cccc(c2nc1Cl)C
• InChI: InChI=1S/C12H12ClN/c1-3-9-7-10-6-4-5-8(2)11(10)14-12(9)13/h4-7H,3H2,1-2H3
• InChIKey: UWYOLSCCWFXYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-ethyl-8-methylquinoline
• IUPAC Traditional name: 2-chloro-3-ethyl-8-methylquinoline
• Synonyms: 2-Chloro-3-ethyl-8-methyl-quinoline

Database IDs

• MDL Number: MFCD08898641
• PubChem SID: 162028291
• PubChem CID: 18523984

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.426521
• LogD (pH = 7.4): 4.4265337
• Log P: 4.4265337
• Molar Refractivity: 60.5288 cm^3
• Polarizability: 24.269716 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false