2-bromo-2,3-dihydro-1H-indene

• ChemBase ID: 162905
• Molecular Formular: C9H9Br
• Molecular Mass: 197.07176
• Monoisotopic Mass: 195.98876229
• SMILES: c1ccc2c(c1)CC(C2)Br
• Canonical SMILES: BrC1Cc2c(C1)cccc2
• InChI: InChI=1S/C9H9Br/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6H2
• InChIKey: APYDCTAPNKFTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,3-dihydro-1H-indene
• IUPAC Traditional name: 2-bromo-2,3-dihydro-1H-indene
• Synonyms: 2-Bromo-2,3-dihydro-1H-indene; 2-Bromo-2,3-dihydroindene; β-Bromoindane; 2-Bromoindan; 2-bromo-2,3-dihydro-1H-indene

Database IDs

• CAS Number: 17623-96-0
• MDL Number: MFCD07784485
• PubChem SID: 162257040
• PubChem CID: 10965463

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1343
• LogD (pH = 7.4): 3.1343
• Log P: 3.1343
• Molar Refractivity: 46.6432 cm^3
• Polarizability: 17.604664 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.128

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - B684600

Used in the synthesis of Αtipamezole, a potential PET ligand for the α2-adrenergic receptor in the brain.

REFERENCES

• Tomiyama, T., et al.: J. Med. Chem., 32, 1988 (1989)
• Biegon, A., et al.: Eur. J. Pharmacol., 224, 27 (1989)
• Shiue, C., et al.: Nucl. Med. Biol., 25, 127 (1989)