ChemicalBook--->CAS DataBase List--->57-91-0

57-91-0

57-91-0 Structure

57-91-0 Structure
IdentificationMore
[Name]

Estradiol
[CAS]

57-91-0
[Synonyms]

1,3,5(10)-ESTRADRIEN-3,17A-DIOL
1,3,5(10)-ESTRATRIEN-2,17BETA-DIOL
1,3,5(10)-ESTRATRIEN-3,17-ALPHA-DIOL
1,3,5(10)-ESTRATRIEN-3,17-BETA-DIOL
1,3,5(10)-ESTRATRIEN-3,17-DIOL
1,3,5[10]-ESTRATRIENE-3,17ALPHA-DIOL
1,3,5[10]-ESTRATRIENE-3,17BETA-DIOL
1,3,5-ESTRATRIENE-3,17-BETA-DIOL
17A-ESTRADIOL
17ALPHA-ESTRADIOL
17B-ESTRADIOL
17BETA-ESTRADIOL
17BETA-OESTRADIOL
3,17ALPHA-DIHYDROXY-1,3,5[10]-ESTRATRIENE
3,17BETA-DIHYDROXY-1,3,5[10]-ESTRATRIENE
3,17-DIHYDROXYESTRATRIENE
(8R,9S,13S,14S,17S)-13-METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL
ALPHA-ESTRADIOL
B-ESTRADIOL
BETA-ESTRADIOL
[EINECS(EC#)]

200-023-8
[Molecular Formula]

C18H24O2
[MDL Number]

MFCD00064144
[Molecular Weight]

272.38
[MOL File]

57-91-0.mol
Chemical PropertiesBack Directory
[Melting point ]

176-180 °C(lit.)
[alpha ]

D20 +53 to +56° (c = 0.9 in dioxane)
[Boiling point ]

355.44°C (rough estimate)
[density ]

1.0708 (rough estimate)
[refractive index ]

1.4800 (estimate)
[storage temp. ]

0-6°C
[solubility ]

ethanol: 50 mg/mL, clear, colorless
[form ]

powder
[pka]

10.27±0.60(Predicted)
[color ]

white with slight yellow cast
[biological source]

synthetic (organic)
[Water Solubility ]

3.9mg/L(25 ºC)
[Merck ]

13,3738
[InChI]

1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1
[InChIKey]

VOXZDWNPVJITMN-SFFUCWETSA-N
[SMILES]

[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc4cc(O)ccc24
[CAS DataBase Reference]

57-91-0(CAS DataBase Reference)
[NIST Chemistry Reference]

Estra-1,3,5(10)-triene-3,17alpha-diol(57-91-0)
[EPA Substance Registry System]

Estra-1,3,5(10)-triene-3,17-diol, (17.alpha.)- (57-91-0)
Safety DataBack Directory
[Symbol(GHS) ]

Health Hazard (GHS08)Environment (GHS09)
GHS08,GHS09
[Signal word ]

Danger
[Hazard statements ]

H341-H351-H360F-H362-H410
[Precautionary statements ]

P201-P202-P260-P263-P273-P308+P313
[Hazard Codes ]

T,Xn
[Risk Statements ]

R45:May cause cancer.
R48:Danger of serious damage to health by prolonged exposure.
R40:Limited evidence of a carcinogenic effect.
[Safety Statements ]

S53:Avoid exposure-obtain special instruction before use .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S24/25:Avoid contact with skin and eyes .
S22:Do not breathe dust .
[RIDADR ]

UN 2811 6.1/PG 2
[WGK Germany ]

3
[RTECS ]

KG3750000
[F ]

8-10
[HS Code ]

29372390
[Storage Class]

6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
[Hazard Classifications]

Aquatic Chronic 1
Carc. 2
Lact.
Muta. 2
Repr. 1A
Hazard InformationBack Directory
[Chemical Properties]

White Solid
[Uses]

Estradiol (known as α-Estradiol or 17 α-Estradiol) is 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. 17-Estradiol may have enormous implications for hormone replacement strategies at the menopause and in the treatment of such neurodegenerative disorders as Alzheimer’s disease and ischemic stroke.
[Definition]

ChEBI: An estradiol that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17 (the 17alpha stereoisomer).
[Biological Activity]

Endogenous estrogen receptor ligand (K i values are 0.2 and 1.2 nM for ER α and ER β receptors respectively).
[Biochem/physiol Actions]

Estradiol (known as alpha Estradiol or 17 alpha Estradiol) is a biologically active estrogen in human breast cancer cells in tissue culture.17-estradiol 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. 17-Estradiol may have enormous implications for hormone replacement strategies at the menopause and in the treatment of such neurodegenerative disorders as Alzheimer′s disease and ischemic stroke.
[target]

Beta Amyloid | Bcl-2/Bax | Caspase | PARP | Estrogen receptor | GABA Receptor | Progestogen receptor
[storage]

Room temperature
[Purification Methods]

17-Estradiol recrystallises from aqueous EtOH (80%) as the hemihydrate and differs from the -anomer (below) by not precipitating with digitonin in 80% aqueous EtOH. The diacetate [1474-52-8] crystallises from aqueous EtOH in needles with m 139-140o. The 3-benzoate crystallises in three forms m 158o, 153o and 63o.
Spectrum DetailBack Directory
[Spectrum Detail]

Estradiol(57-91-0)1HNMR
Estradiol(57-91-0)Raman
Estradiol(57-91-0)FT-IR
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

57-91-0(sigmaaldrich)
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