Basic information
- CAS
6045-53-0- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@H]2O- InChIKey
UYIFTLBWAOGQBI-ABMICEGHSA-N- Molecular formula
- C25H28O3
- Average molar mass
- 376.5 g/mol
- Monoisotopic mass
- 376.20384475
Names & identifiers
- Preferred name
- alpha-Estradiol 3-benzoate
- IUPAC
- [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
- English name
- estra-1,3,5(10)-triene-3,17alpha-diol 3-benzoate
- Molecular formula
- C25H28O3
- Molecular weight
- 376.49
Names & synonyms
alpha-Estradiol 3-benzoate6045-53-0UNII-EB090UC9W9EB090UC9W917.alpha.-Estradiol, 3-benzoateEINECS 227-938-5DTXSID90858951.ALPHA.-ESTRADIOL 3-BENZOATEEstra-1,3,5(10)-triene-3,17-diol, 3-benzoate, (17.alpha.)-ESTRADIOL BENZOATE IMPURITY E [EP IMPURITY]3-BENZOYLOXY-17.ALPHA.-HYDROXYOESTRA-1,3,5(10)-TRIENEESTRADIOL BENZOATE IMPURITY E (EP IMPURITY)
Show more names
Estradiol-benzoatα-Estradiol 3-BenzoateUYIFTLBWAOGQBI-ABMICEGHSA-NEstradiol Benzoate EP Impurity E17alpha-Hydroxyestra-1,3,5(10)-trieestra-1,3,5(10)-triene-3,17alpha-diol 3-benzoateEstra-1,3,5(10)-triene-3,17-diol, 3-benzoate, (17α)-Estradiol Benzoate Impurity E (17-epi- Estradiol Benzoate)Estradiol Benzoate Impurity 5 (Estradiol Benzoate EP Impurity E)
RefChem:111227DTXCID50132436517ALPHA-ESTRADIOL, 3-BENZOATE3-BENZOYLOXY-17ALPHA-HYDROXYOESTRA-1,3,5(10)-TRIENEESTRA-1,3,5(10)-TRIENE-3,17-DIOL, 3-BENZOATE, (17ALPHA)-227-938-5a-Estradiol 3-Benzoate[(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
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
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 155 · 155-157°C
- storage temp.
- Refrigerator
- solubility
- Acetonitrile (Slightly, Sonicated), Chloroform (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- color
- Off-White to Light Beige
- FDA UNII
- 90 UC9W9 · EB090UC9W9
- Symbol(GHS)
- 8 · GHS08,GHS07
- Signal word
- Danger
- Hazard statements
- 341 · H341-H302
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501-P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07
- Hazard statements
- H341-H302
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Usesα-Estradiol 3-Benzoate is a derivative of 17α-Estradiol (E887995), a biologically active estrogen in human breast cancer cells in tissue culture. 17-Εstradiol and its selective receptor, ER-X, are not part of a classical hormone/receptor endocrine system but of a system with important autocrine/paracrine functions in the developing and adult brain.
Suppliers12 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
BOC Sciences16314854226 · [email protected]
常州翔龙医药科技有限公司18661161657 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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