2-chloro-3,5,8-trimethylquinoline

• ChemBase ID: 805123
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: c1c(c2c(c(c1)C)cc(c(n2)Cl)C)C
• Canonical SMILES: Cc1cc2c(C)ccc(c2nc1Cl)C
• InChI: InChI=1S/C12H12ClN/c1-7-4-5-8(2)11-10(7)6-9(3)12(13)14-11/h4-6H,1-3H3
• InChIKey: DDAWNRJCEPOMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,5,8-trimethylquinoline
• IUPAC Traditional name: 2-chloro-3,5,8-trimethylquinoline
• Synonyms: 2-CHLORO-3,5,8-TRIMETHYLQUINOLINE

Database IDs

• CAS Number: 948290-41-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4953504
• LogD (pH = 7.4): 4.495386
• Log P: 4.4953866
• Molar Refractivity: 60.969 cm^3
• Polarizability: 24.18796 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%