6-bromo-2,2,4-trimethyl-1,2-dihydroquinoline

• ChemBase ID: 795972
• Molecular Formular: C12H14BrN
• Molecular Mass: 252.15026
• Monoisotopic Mass: 251.03096145
• SMILES: c1cc2c(cc1Br)C(=CC(N2)(C)C)C
• Canonical SMILES: Brc1ccc2c(c1)C(=CC(N2)(C)C)C
• InChI: InChI=1S/C12H14BrN/c1-8-7-12(2,3)14-11-5-4-9(13)6-10(8)11/h4-7,14H,1-3H3
• InChIKey: GQPOSFWEURXXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,2,4-trimethyl-1,2-dihydroquinoline
• IUPAC Traditional name: 6-bromo-2,2,4-trimethyl-1H-quinoline
• Synonyms: 6-bromo-2,2,4-trimethyl-1,2-dihydroquinoline

Database IDs

• CAS Number: 91720-32-0

CALCULATED PROPERTIES

• Acid pKa: 18.919302
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5610518
• LogD (pH = 7.4): 3.5723202
• Log P: 3.572466
• Molar Refractivity: 66.0868 cm^3
• Polarizability: 24.306904 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%