2-chloro-7-ethyl-3-methylquinoline

• ChemBase ID: 805148
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)C)CC
• Canonical SMILES: CCc1ccc2c(c1)nc(c(c2)C)Cl
• InChI: InChI=1S/C12H12ClN/c1-3-9-4-5-10-6-8(2)12(13)14-11(10)7-9/h4-7H,3H2,1-2H3
• InChIKey: DVJIJSSAYADHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-ethyl-3-methylquinoline
• IUPAC Traditional name: 2-chloro-7-ethyl-3-methylquinoline
• Synonyms: 2-CHLORO-7-ETHYL-3-METHYLQUINOLINE

Database IDs

• CAS Number: 108097-03-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4265084
• LogD (pH = 7.4): 4.426533
• Log P: 4.4265337
• Molar Refractivity: 60.5288 cm^3
• Polarizability: 24.269485 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%