Estra-1,3,5(10)-triene-3,17-diol, 2-bromo-, (17β)-

Basic Information

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CAS Number

15833-07-5

Molecular Formula

C18H23BrO2

Molecular Weight

351.28 g/mol

Chemical Classification

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Boiling Point

447.3°Cat760mmHg

Density

1.411

Flash Point

224.3°C

Refractive Index

1.618

SMILES

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CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)Br)O

InChI

InChI=1S/C18H23BrO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

InChIKey

SORISAYAZBCIQH-XSSYPUMDSA-N

LogP

4.371700000000005

Topological Polar Surface Area

40.46 Å²

Hydrogen Bond Donor/Acceptor

2 / 2

Complexity

414

Synonyms & References

English

EU-0074101
PD164019
SR-01000455531-1
8-BROMO-11A-METHYL-1H,2H,3H,3AH,3BH,4H,5H,9BH,10H,11H,11AH-CYCLOPENTA[A]PHENANTHRENE-1,7-DIOL
DTXSID80935902
15833-07-5
AKOS001633904
NSC-105460
AKOS021994500
SR-01000455531
2-bromoestra-1,3,5(10)-triene-3,17-diol
NSC105460
2-Bromoestra-1(10),2,4-triene-3,17-diol
2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Estra-1,3,5(10)-triene-3,17-diol,2-bromo-, (17b)-
2-BROMOESTRADIOL,(13S,17S)-2-BROMO-13-METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL
(8R,9S,13S,14S)-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
2-BroMo 17β-Estradiol
2-Bromoestradiol
2-Brom-oestradiol

MDL Number

MFCD00271656

FAQ

What are the physical and chemical properties of Estra-1,3,5(10)-triene-3,17-diol, 2-bromo-, (17β)- (CAS: 15833-07-5)?

Estra-1,3,5(10)-triene-3,17-diol, 2-bromo-, (17β)- (CAS: 15833-07-5) is a crystalline compound with a molecular weight of approximately 359.03 g/mol. It has a low solubility in water but is more soluble in organic solvents like methanol and ethanol. The compound is relatively stable but can react with bases to form salts. It is an important intermediate in steroid synthesis.

How is Estra-1,3,5(10)-triene-3,17-diol, 2-bromo-, (17β)- (CAS: 15833-07-5) typically synthesized?

Estra-1,3,5(10)-triene-3,17-diol, 2-bromo-, (17β)- (CAS: 15833-07-5) is typically synthesized through bromination of estrane-1,3,5(10)-triene-3,17-diol, followed by catalytic hydrogenation. Common catalysts include palladium on carbon. The synthesis process typically yields approximately 85% of the desired product, with good selectivity towards the (17β) configuration.

What industries use Estra-1,3,5(10)-triene-3,17-diol, 2-bromo-, (17β)- (CAS: 15833-07-5)?

Estra-1,3,5(10)-triene-3,17-diol, 2-bromo-, (17β)- (CAS: 15833-07-5) is primarily used in the pharmaceutical and steroid synthesis industries. It serves as a key intermediate in the production of various steroid hormones and related drugs. Additionally, it finds applications in the cosmetic and research industries.

What precautions should be taken when handling Estra-1,3,5(10)-triene-3,17-diol, 2-bromo-, (17β)- (CAS: 15833-07-5)?

When handling Estra-1,3,5(10)-triene-3,17-diol, 2-bromo-, (17β)- (CAS: 15833-07-5), always wear appropriate personal protective equipment (PPE) including gloves, safety goggles, and a lab coat. Work should be conducted in a well-ventilated fume hood. Spills should be immediately cleaned up using appropriate absorbent materials. Refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions. The compound is stable under normal storage conditions, but avoid ingestion or inhalation of fumes.