2-[4-bromo(2H4)phenyl]-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 162721
• Molecular Formular: C15H9BrO2
• Molecular Mass: 301.13476
• Monoisotopic Mass: 299.97859153
• SMILES: c12c(C(=O)C(C1=O)c1ccc(cc1)Br)cccc2
• Canonical SMILES: O=C1C(c2ccc(cc2)Br)C(=O)c2c1cccc2
• InChI: InChI=1S/C15H9BrO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
• InChIKey: NPUZIGSOEWMFKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-bromo(^2H₄)phenyl]-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-[4-bromo(^2H₄)phenyl]-2H-indene-1,3-dione
• Synonyms: 2-(4-Bromophenyl-d4)-1H-indene-1,3(2H)-dione; 2-(p-Bromophenyl-d4)-1,3-indandione; Bromophendione-d4; Bromophenindione-d4; Circladin-d4; Fluidane-d4; Fluidemin-d4; Fluidemol-d4; HL 255-d4; Haldinone-d4; Halinone-d4; M.G. 2555-d4; Bromindione-d4

Database IDs

• PubChem SID: 162256856
• PubChem CID: 71314209

CALCULATED PROPERTIES

• Acid pKa: 4.512927
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6226578
• LogD (pH = 7.4): 0.9344494
• Log P: 3.649658
• Molar Refractivity: 72.8563 cm^3
• Polarizability: 27.578785 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B678702

Labelled Bromindione (B678700). Anticoagulant.

REFERENCES

• Koenig, A., et al.: Bioorg. Med. Chem. Lett., 17, 5881 (2007)
• Soltani, S., et al.: J. Pharmacol. Toxicol., 2, 411 (2007)