7-bromo-4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 162864
• Molecular Formular: C12H13BrO
• Molecular Mass: 253.13502
• Monoisotopic Mass: 252.01497704
• SMILES: C1CC(=O)c2c(C1(C)C)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CCC2(C)C
• InChI: InChI=1S/C12H13BrO/c1-12(2)6-5-11(14)9-7-8(13)3-4-10(9)12/h3-4,7H,5-6H2,1-2H3
• InChIKey: QZSBQGIPLDEDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one
• Synonyms: 7-Bromo-3,4-dihydro-4,4-dimethylnaphthalen-1(2H)-one; 7-Bromo-4,4-dimethyl-1-oxo-1,2,3,4-tetrahydronaphthalene; 7-Bromo-4,4-dimethyl-3,4-dihydronaphthalen-1-one; 7-Bromo-4,4-dimethyl-1-tetralone

Database IDs

• CAS Number: 166978-46-7
• PubChem SID: 162256999
• PubChem CID: 10753357

CALCULATED PROPERTIES

• Acid pKa: 16.267511
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6369436
• LogD (pH = 7.4): 3.6369436
• Log P: 3.6369436
• Molar Refractivity: 60.9732 cm^3
• Polarizability: 23.431267 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B684185

Intermediate in the production of high affinity retinoic acid receptor (RAR) antagonists.

REFERENCES

• Vuligonda, V., et al.: Bioorg. Med. Chem. Lett., 9, 743 (1999)
• Johnson, A., et al.: Bioorg. Med. Chem. Lett., 9, 573 (1999)