2-chloro-6-ethyl-4-methylquinoline

• ChemBase ID: 308590
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: n1c2c(c(cc1Cl)C)cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)Cl
• InChI: InChI=1S/C12H12ClN/c1-3-9-4-5-11-10(7-9)8(2)6-12(13)14-11/h4-7H,3H2,1-2H3
• InChIKey: NAPCZCIGFFCPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-ethyl-4-methylquinoline
• IUPAC Traditional name: 2-chloro-6-ethyl-4-methylquinoline
• Synonyms: 2-chloro-6-ethyl-4-methylquinoline

Database IDs

• CAS Number: 35213-56-0
• MDL Number: MFCD10000800

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.426493
• LogD (pH = 7.4): 4.426533
• Log P: 4.4265337
• Molar Refractivity: 60.5288 cm^3
• Polarizability: 24.26859 Å^3
• Polar Surface Area: 12.89 Å^2

PROPERTIES

Product Information

• Purity: 98%