2-chloro-3,6,7-trimethylquinoline

• ChemBase ID: 805124
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: c1(cc2c(cc1C)cc(c(n2)Cl)C)C
• Canonical SMILES: Cc1cc2nc(Cl)c(cc2cc1C)C
• InChI: InChI=1S/C12H12ClN/c1-7-4-10-5-9(3)12(13)14-11(10)6-8(7)2/h4-6H,1-3H3
• InChIKey: GKIMHAOLTHZKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,6,7-trimethylquinoline
• IUPAC Traditional name: 2-chloro-3,6,7-trimethylquinoline
• Synonyms: 2-CHLORO-3,6,7-TRIMETHYLQUINOLINE

Database IDs

• CAS Number: 948290-47-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4953437
• LogD (pH = 7.4): 4.495386
• Log P: 4.4953866
• Molar Refractivity: 60.969 cm^3
• Polarizability: 24.186312 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%