Pharmakon1600-01501182
Basic information
- CAS
50-50-0- Standard SMILES
C[C@]12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CC[C@@H]2O- InChIKey
UYIFTLBWAOGQBI-YSHINGEJSA-N- Molecular formula
- C25H28O3
- Average molar mass
- 376.5 g/mol
- Monoisotopic mass
- 376.20384475
Names & identifiers
- Preferred name
- Pharmakon1600-01501182
- IUPAC
- [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
- English name
- Estradiol benzoate
- Molecular formula
- C25H28O3
- Molecular weight
- 376.5
Names & synonyms
SCHEMBL14360474Pharmakon1600-01501182NSC757881CCG-212955NSC-757881AB01563271_01SR-05000001966SR-05000001966-1BRD-A74765037-001-01-1ODBMEEOestradiol benzoate
Show more names
EBZfolone17β-Estradiol benzoateEstradiol monobenzoate(17beta)-Estra-1,3,5(10)-triene-3,17-diol 3-benzoate(8R,9S,13S,14S,17S)-17-hydroxy-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl benzoatediogynb
Database identifiers
- CAS
50-50-0- PubChem CID
- 66442
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 582
Physicochemical properties
- Melting point
- 191 · 191-198 °C(lit.)
- alpha
- 25 · D25 +58 to +63° (c = 2 in dioxane)
- Boiling point
- 465.03 °C · 465.03°C (rough estimate)
- Density
- 1.0493 · 1.0493 (rough estimate)
- refractive index
- 1.546 · 1.5460 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Practically insoluble in water, freely soluble in methylene chloride, sparingly soluble in acetone, slightly soluble in methanol.
- pka
- 15.06 · 15.06±0.40(Predicted)
- form
- Solid
- color
- White
- Water Solubility
- 0.4 mg/L · 0.4mg/L(25 ºC)
- Merck
- 3703 · 3703
- BRN
- 3107526 · 3107526
- InChIKey
- UYIFTLBWAOGQBI-BZDYCCQFSA-N
- SMILES
- [H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc4cc(OC(=O)c5ccccc5)ccc24
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 8
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- KG4050000
- hs_code
- 29372319
- risk_code
- 60-61-40
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- hazard_code
- T
- safety_code
- 53-22-36/37/39-45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H351-H360FD
- Hazard Classifications
- Carc. 2Repr. 1B
- Precautionary statements
- P201-P202-P280-P308+P313-P405-P501
Chemistry & industry
Applications
Usesantiacne, antineoplastic
UsesEstradiol is the major estrogen secreted by the premenopausal ovary. Estradiol benzoate is an estradiol analog which contains a benzyl ester at the C-3 position. Estradiol benzoate is useful in the treatment of lesions produced by diminution of bodily production of estrogens.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: A benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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