Cas no 79037-37-9 (Estradiol-d)

Estradiol-d structure
Estradiol-d structure
Product Name:Estradiol-d
CAS No:79037-37-9
MF:C18H24O2
MW:275.400450706482
CID:554171
Update Time:2024-10-27

Estradiol-d Chemical and Physical Properties

Names and Identifiers

    • Estra-1,3,5(10)-triene-16,16,17-d3-3,17-diol,(17b)-
    • 17BETA-ESTRADIOL-16,16,17-D3
    • 17α-Estradiol-16,16,17-d3
    • 17β-Estradiol-16,16,17-d3
    • Estradiol-d3
    • β-Estradiol - d3
    • A-Estradiol-16,16,17-d3
    • Cimara-d3
    • Estrace-d3
    • Estraderm-d3
    • Estradiol-[16,16,17-2H3]
    • Estradot-d3
    • Estring-d3
    • Estrofem-d3
    • Estrogel-d3
    • Estradiol-d
    • (17β)-Estra-1,3,5(10)-triene-16,16,17-d3-3,17-diol (ACI)
    • 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/i7D2,17D
    • InChI Key: VOXZDWNPVJITMN-SPGJGCHISA-N
    • SMILES: C[C@@]12[C@@]([2H])(O)C([2H])([2H])C[C@H]1[C@@H]1CCC3C=C(C=CC=3[C@H]1CC2)O

Computed Properties

  • Exact Mass: 275.19600
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 219
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 2
  • XLogP3: 2.8
  • Topological Polar Surface Area: 61.8

Experimental Properties

  • Melting Point: 178-179?°C(lit.)
  • Flash Point: 76℃
  • PSA: 40.46000
  • LogP: 3.60920

Estradiol-d Security Information

  • Hazardous Material transportation number:UN 3077 9 / PGIII
  • WGK Germany:3
  • Hazard Category Code: 60-61-50-63-46-45
  • Safety Instruction: 53-22-36/37/39-45
  • Hazardous Material Identification: T
  • Safety Term:53-22-36/37/39-45
  • Risk Phrases:R60; R61

Estradiol-d Pricemore >>

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Estradiol-d Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Lithium tetradeuteroaluminate
Reference
Synthesis of deuterium labeled estrogen fatty acid esters
Kiuru, Paula; Wahala, Kristiina, Synthesis and Applications of Isotopically Labelled Compounds, 2001, 101, 101-104

Estradiol-d Raw materials

Estradiol-d Preparation Products

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