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221093-45-4

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Basic Information
CAS No.: 221093-45-4
Name: 17beta-Estradiol-2,4,16,16,17-D5
Article Data: 1
Molecular Structure:
Molecular Structure of 221093-45-4 (17beta-Estradiol-2,4,16,16,17-D5)
Formula: C18H19D5O2
Molecular Weight: 277.348
Synonyms: Estra-1,3,5(10)-triene-2,4,16,16,17-d5-3,17-diol, (17β)-;
EINECS: 200-835-2
Density: 1.192 g/cm3
Melting Point: 178-179 °C(lit.)
Boiling Point: 445.917 °C at 760 mmHg
Flash Point: 209.634 °C
Hazard Symbols: ToxicT
Risk Codes: 45
Safety: 53-45
PSA: 40.46000
LogP: 3.60920
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Specification

The 17beta-Estradiol-2,4,16,16,17-D5, with the CAS registry number 221093-45-4, is also known as Estra-1,3,5(10)-triene-2,4,16,16,17-d5-3,17-diol, (17β)-. It belongs to the product category of Steroids & Hormones - 13C & 2H; Alphabetical Listings; E-FStable Isotopes; Labeled Bioactive Compounds; Metabolic Research; OtherStable Isotopes; Stable Isotopes; Steroids. This chemical's molecular formula is C18H19D5O2 and molecular weight is 277.41. Its systematic name is called (17β)-(2,4,16,16,17-2H5)Estra-1,3,5(10)-triene-3,17-diol.

Physical properties of 17beta-Estradiol-2,4,16,16,17-D5: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.146; (4)ACD/LogD (pH 7.4): 4.145; (5)ACD/BCF (pH 5.5): 832.874; (6)ACD/BCF (pH 7.4): 831.79; (7)ACD/KOC (pH 5.5): 4286.96; (8)ACD/KOC (pH 7.4): 4281.381; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.599; (13)Molar Refractivity: 79.507 cm3; (14)Molar Volume: 232.637 cm3; (15)Surface Tension: 48.972 dyne/cm; (16)Density: 1.192 g/cm3; (17)Flash Point: 209.634 °C; (18)Enthalpy of Vaporization: 74.192 kJ/mol; (19)Boiling Point: 445.917 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels can cause damage to health. It also may cause cancer. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible). It should be avoided exposure - obtain special instructions before use.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c1cc2c(c(c1O)[2H])CCC3C2CCC4(C3CC([C@]4([2H])O)([2H])[2H])C
(2)InChI: InChI=1/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?/m0/s1/i3D,7D2,10D,17D
(3)InChIKey: VOXZDWNPVJITMN-XUCRKHGKFP