7-bromo-4,4-dimethyl-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 799379
• Molecular Formular: C11H14BrN
• Molecular Mass: 240.13956
• Monoisotopic Mass: 239.03096145
• SMILES: c1(cc2c(cc1)C(CCN2)(C)C)Br
• Canonical SMILES: Brc1ccc2c(c1)NCCC2(C)C
• InChI: InChI=1S/C11H14BrN/c1-11(2)5-6-13-10-7-8(12)3-4-9(10)11/h3-4,7,13H,5-6H2,1-2H3
• InChIKey: LHPIITJPRRZXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4,4-dimethyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 7-bromo-4,4-dimethyl-2,3-dihydro-1H-quinoline
• Synonyms: 7-bromo-4,4-dimethyl-1,2,3,4-tetrahydroquinoline

Database IDs

• CAS Number: 158326-77-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2534485
• LogD (pH = 7.4): 3.2858706
• Log P: 3.2863
• Molar Refractivity: 60.8089 cm^3
• Polarizability: 22.583355 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%