4-chloro-2,7,8-trimethylquinoline

• ChemBase ID: 806260
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: c1(c(c2c(cc1)c(cc(n2)C)Cl)C)C
• Canonical SMILES: Cc1cc(Cl)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C12H12ClN/c1-7-4-5-10-11(13)6-8(2)14-12(10)9(7)3/h4-6H,1-3H3
• InChIKey: NDTSUKTWPJRMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,7,8-trimethylquinoline
• IUPAC Traditional name: 4-chloro-2,7,8-trimethylquinoline
• Synonyms: 4-CHLORO-2,7,8-TRIMETHYLQUINOLINE

Database IDs

• CAS Number: 78509-29-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.856007
• LogD (pH = 7.4): 3.8926694
• Log P: 3.8931582
• Molar Refractivity: 59.458 cm^3
• Polarizability: 24.135408 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%