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4999-79-5

Basic Information
CAS No.: 4999-79-5
Name: 1,3,5[10]-ESTRATRIENE-3,17BETA-DIOL 3-SULFATE SODIUM SALT
Article Data: 4
Molecular Structure:
Molecular Structure of 4999-79-5 (1,3,5[10]-ESTRATRIENE-3,17BETA-DIOL 3-SULFATE SODIUM SALT)
Formula: C18H24 O5 S . Na
Molecular Weight: 374.433
Synonyms: Estra-1,3,5(10)-triene-3,17-diol(17b)-, 3-(hydrogen sulfate),monosodium salt (9CI); Estradiol, 3-(hydrogen sulfate), monosodium salt(6CI,7CI,8CI); 17b-Estradiolsodium sulfate
Density: g/cm3
Melting Point: 207 °C
Boiling Point: °Cat760mmHg
Flash Point: °C
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-40
Safety: 22-36
PSA: 95.04000
LogP: 3.82340
Synthetic route

C20H25F3O5S

4999-79-5

(17β)-3-(sulfooxy)estra-1,3,5(10)-trien-17-ol sodium salt

Conditions
ConditionsYield
With sodium azide In N,N-dimethyl-formamide at 70℃; Inert atmosphere;94%
50-28-2

estradiol

865-48-5

sodium t-butanolate

4999-79-5

(17β)-3-(sulfooxy)estra-1,3,5(10)-trien-17-ol sodium salt

Conditions
ConditionsYield
Stage #1: estradiol; sodium t-butanolate In tetrahydrofuran at 22℃; for 0.25h;
Stage #2: With triethylamine sulfur trioxide In tetrahydrofuran for 0.5h;
90%
50-28-2

estradiol

1080-04-2

p-nitrophenyl sulfate

A

100-02-7

4-nitro-phenol

B

4999-79-5

(17β)-3-(sulfooxy)estra-1,3,5(10)-trien-17-ol sodium salt

Conditions
ConditionsYield
With arylsulfate sulfotransferase from Desulfitobacterium hafniense In aq. buffer at 30℃; pH=9; Green chemistry; Enzymatic reaction; regioselective reaction;A n/a
B 57%
sodium-<17-oxo-estratrien-(1.3.5(10))-yl-(3)>-sulfate

sodium-<17-oxo-estratrien-(1.3.5(10))-yl-(3)>-sulfate

4999-79-5

(17β)-3-(sulfooxy)estra-1,3,5(10)-trien-17-ol sodium salt

Conditions
ConditionsYield
With phosphate-buffer solution; platinum Hydrogenation;
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