2-(4-bromophenyl)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 73530
• Molecular Formular: C15H9BrO2
• Molecular Mass: 301.13476
• Monoisotopic Mass: 299.97859153
• SMILES: O=C1c2c(cccc2)C(=O)C1c1ccc(cc1)Br
• 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-bromophenyl)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: bromindione
• Synonyms: 2-(4-Bromophenyl)-1H-indene-1,3(2H)-dione; 2-(p-Bromophenyl)-1,3-indandione; Bromophendione; Bromophenindione; Circladin; Fluidane; Fluidemin; Fluidemol; HL 255; Haldinone; Halinone; M.G. 2555; Bromindione; 2-(4-Bromophenyl)indan-1,3-dione

Database IDs

• CAS Number: 1146-98-1
• MDL Number: MFCD00087378
• PubChem SID: 162038449
• PubChem CID: 14369

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: 27.561876 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Black Solid
• Melting Point: 137-138°C; 139-142°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer
• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - B678700

Anticoagulant.

REFERENCES

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