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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Vitamins, Amino Acids and Coenzymes  /  Pharmaceuticals and Biochemicals  /  Other Chemicals
Deoxycorticosterone 21-Glucoside Tetraacetate structure
Deoxycorticosterone 21-Glucoside Tetraacetate structure

Deoxycorticosterone 21-Glucoside Tetraacetate

Iupac Name:diethyl 2-acetamidopropanedioate
CAS No.:1068-90-2
Molecular Weight:217.2191
1. Names and Identifiers
1.1 Name
Deoxycorticosterone 21-Glucoside Tetraacetate
1.2 CAS No.
1068-90-2
1.3 CID
14041
1.4 Molecular Formula
C12H2Cl4N2O6 (isomer)
1.5 Inchi
InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)
1.6 InChkey
ISOLMABRZPQKOV-UHFFFAOYSA-N
1.7 Canonical Smiles
CCOC(=O)C(C(=O)OCC)NC(=O)C
1.8 Isomers Smiles
CCOC(=O)C(C(=O)OCC)NC(=O)C
2. Properties
3.1 Density
1.8±0.1 g/cm3
3.1 Melting point
94-97℃
3.1 Refractive index
1.447
3.1 Vapour pressure
0.000565mmHg at 25°C
3.1 Precise Quality
217.09500
3.1 PSA
81.70000
3.1 logP
0.00820
3. Safety and Handling
4.1 Risk Statements
R36
4.1 Safety Statements
S39
4.1 Hazard Class
IRRITANT
4.1 RIDADR
50kgs
4.1 WGK Germany
3
4.1 RTECS
OO0360000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
Deoxycorticosterone 21-Glucoside Tetraacetate is an intermediate in the synthesis of Deoxycorticosterone 21-Glucoside (D232708). Deoxycorticosterone 21-Glucoside is a phytochemical component of Rhus coriaria L. (sumac) fruits.
6. Computational chemical data
  • Molecular Weight:217.2191g/mol
  • Molecular Formula:C12H2Cl4N2O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.3
  • Exact Mass:217.09502258
  • Monoisotopic Mass:217.09502258
  • Complexity:233
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:81.7
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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