Cas no 56588-58-0 (Estrone-d2)

Estrone-d2 is a deuterium-labeled analog of estrone, a naturally occurring estrogen steroid hormone. This stable isotope-labeled compound is primarily used as an internal standard in mass spectrometry-based analytical methods, ensuring precise quantification of estrone in complex biological matrices. The incorporation of two deuterium atoms enhances its molecular weight, allowing clear differentiation from endogenous estrone during LC-MS/MS analysis. Estrone-d2 is characterized by high chemical purity and isotopic enrichment, minimizing interference and improving assay accuracy. Its applications include clinical research, endocrinology studies, and pharmaceutical development, where reliable hormone measurement is critical. The compound is supplied in a stable form, ensuring consistent performance in analytical workflows.
Estrone-d2 structure
Estrone-d2 structure
Product Name:Estrone-d2
CAS No:56588-58-0
MF:C18H22O2
MW:272.378408908844
CID:367117
PubChem ID:22967916
Update Time:2025-10-29

Estrone-d2 Chemical and Physical Properties

Names and Identifiers

    • Estra-1,3,5(10)-trien-17-one-16,16-d2,3-hydroxy- (9CI)
    • Estrone-d2
    • 3-Hydroxy-17-keto-estra-1,3,5-triene-d2
    • Aquacrine-d2
    • Crinovaryl-d2
    • Cristallovar-d2
    • Crystogen-d2
    • Wynestron-d2
    • CS-0438516
    • SCHEMBL6665824
    • 56588-58-0
    • Estra-1,3,5(10)-trien-17-one-16,16-d2, 3-hydroxy-; 3-Hydroxyestra-1,3,5(10)-trien-17-one-16,16-d2; 16,16-Dideutero-3-hydroxyestra-1,3,5(10)-trien-17-one; Estrone-(16,16-D2)
    • (8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
    • F90859
    • Estrone D2 (16,16-D2)
    • (3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl(2,2-?H?)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one
    • HY-B0234S4
    • 1ST2214D2
    • DTXSID80629253
    • 3-Hydroxy(16,16-~2~H_2_)estra-1,3,5(10)-trien-17-one
    • ESTRONE-16,16-D2
    • Estrone-d2-1
    • DA-69970
    • 3-Hydroxy(16,16-2H2)estra-1,3,5(10)-trien-17-one
    • Inchi: 1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1/i7D2
    • InChI Key: DNXHEGUUPJUMQT-XIMAIENTSA-N
    • SMILES: O=C1C([2H])([2H])C[C@H]2[C@@H]3CCC4C=C(C=CC=4[C@H]3CC[C@@]21C)O

Computed Properties

  • Exact Mass: 272.17500
  • Monoisotopic Mass: 272.174533432g/mol
  • Isotope Atom Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 0
  • Complexity: 418
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.1
  • Topological Polar Surface Area: 37.3?2

Experimental Properties

  • Density: 1.2±0.1 g/cm3
  • Melting Point: 258-261 °C
  • Boiling Point: 445.2±45.0 °C at 760 mmHg
  • Flash Point: 189.7±21.3 °C
  • PSA: 37.30000
  • LogP: 3.81740
  • Vapor Pressure: 0.0±1.1 mmHg at 25°C

Estrone-d2 Security Information

Estrone-d2 Pricemore >>

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Estrone-d2 Production Method

Additional information on Estrone-d2

Estrone-d2 (CAS No. 56588-58-0): A Comprehensive Overview in Modern Chemical and Biomedical Research

The compound Estrone-d2, identified by the chemical abstracts service number CAS No. 56588-58-0, represents a deuterated derivative of estrone, a naturally occurring estrogen hormone. This isotope-labeled variant has garnered significant attention in the fields of pharmaceutical research, diagnostic imaging, and biochemical studies due to its unique properties and applications. The introduction of deuterium atoms into the molecular structure not only modifies its physical and chemical characteristics but also enhances its stability, making it an invaluable tool for various scientific investigations.

In recent years, the demand for labeled compounds like Estrone-d2 has surged, particularly in the development of positron emission tomography (PET) tracers for estrogen receptor (ER) imaging. The incorporation of deuterium at specific positions in the estrone molecule improves its metabolic stability, allowing for more accurate and prolonged detection during in vivo studies. This has opened new avenues in oncology, where ER-positive cancers are particularly prevalent. Researchers have leveraged Estrone-d2 to develop novel PET radiotracers that offer higher sensitivity and specificity compared to traditional non-labeled estrone analogs.

The utility of Estrone-d2 (CAS No. 56588-58-0) extends beyond imaging applications. In drug discovery, this labeled compound serves as a critical reference standard for high-performance liquid chromatography (HPLC) and mass spectrometry (MS) analyses. Its stable isotope signature enables researchers to quantify estrone derivatives with exceptional precision, facilitating the optimization of synthetic pathways and the characterization of metabolites. Furthermore, the use of Estrone-d2 in metabolic studies has provided profound insights into the biotransformation pathways of estrogenic compounds, aiding in the understanding of their pharmacokinetic profiles.

Advancements in nuclear magnetic resonance (NMR) spectroscopy have also been significantly enhanced by the employment of Estrone-d2. The deuterated version exhibits distinct spectral fingerprints that allow for unambiguous identification and structural elucidation of estrone-related molecules. This has been particularly beneficial in studying complex mixtures found in natural products and synthetic intermediates. Additionally, the increased resolution provided by NMR spectroscopy using Estrone-d2 has enabled researchers to explore conformational dynamics and interactions with biological targets at an atomic level.

The role of Estrone-d2 (CAS No. 56588-58-0) in environmental monitoring cannot be overstated either. Its application as an internal standard in analytical chemistry helps detect trace levels of estrogenic pollutants in water sources, contributing to efforts aimed at mitigating endocrine-disrupting effects on ecosystems. By comparing retention times and peak intensities between Estrone-d2 and its unlabeled counterpart, scientists can confidently identify and quantify estrogen residues, ensuring compliance with environmental regulations.

In conclusion, the multifaceted applications of Estrone-d2, underscored by its unique isotopic properties, make it an indispensable tool in contemporary chemical and biomedical research. From enhancing diagnostic capabilities in oncology to refining analytical methodologies and advancing environmental science, this compound continues to drive innovation across multiple disciplines. As research methodologies evolve, the significance of labeled derivatives like Estrone-d2 (CAS No. 56588-58-0) is expected to grow even further, solidifying their role as cornerstone reagents in scientific exploration.

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