Basic information
- CAS
85179-66-4- Standard SMILES
C#C[C@@]1(Br)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C- InChIKey
WWRWYXVMNLDXOE-SWBPCFCJSA-N- Molecular formula
- C20H23BrO
- Average molar mass
- 359.3 g/mol
- Monoisotopic mass
- 358.09323
Overview
estrogen receptor radiotracer
Names & identifiers
- Preferred name
- 17-Bromoethinylestradiol
- IUPAC
- (8R,9S,13S,14S,17S)-17-bromo-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
- English name
- 17-bromoethinylestradiol
- Molecular formula
- C20H23BrO
- Molecular weight
- 359.3
Names & synonyms
17-Bromoethinylestradiol19-Norpregna-1,3,5(10)-trien-20-yn-3-ol, 17-bromo-RefChem:7915617 alpha-bromoethynylestradiol85179-66-4(8R,9S,13S,14S,17S)-17-bromo-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol17alpha-BromoethynylestradiolDTXSID90100562817-Bromo-19-norpregna-1(10),2,4-trien-20-yn-3-ol17-Bromo-19-norpregna-1(10),2,4-trien-20-yn-3-olato19-Norpregna-1,3,5(10)-trien-20-yn-3-ol, 17-bromo- (9CI)
Database identifiers
- CAS
85179-66-4- PubChem CID
- 67103
- DTXSID
DTXSID901005628
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 507
Physicochemical properties
- Boiling point
- 449.6 · 449.6±45.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 10.22 · 10.22±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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