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Home> Hot Product Listed 1   > 19-Norpregna-4,9,11-trien-20-yn-3-one,17-hydroxy-, oxime, (17a)- (9CI)
69-33-0 structure

19-Norpregna-4,9,11-trien-20-yn-3-one,17-hydroxy-, oxime, (17a)- (9CI)

Iupac Name:(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,
3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CAS No.:69-33-0
EINECS(EC#): 219-510-1
Molecular Weight:266.25326
Molecular Formula:C30H36CL2N2O3 (isomer)
Names and Identifiers
Synonyms

19-Nor-17a-pregna-4,9,11-trien-20-yn-3-one,17-hydroxy-, oxime (8CI) 3-Oxidido 17-alpha-ethynyl 17-beta-hydroxy estra-4,9,11-triene [French ] R 2010 oxime SO 57

Inchi
InChI=1/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
Canonical Smiles
C1=CN(C2=C1C(=NC=N2)N)C3C(C(C(O3)CO)O)O
Isomers Smiles
C1=CN(C2=C1C(=NC=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Properties
Density
1.276
Boiling Point
322.8°C at 760 mmHg
Refractive Index
1.834
Flash Point
193.1°C
Safety and Handling
Risk Statements
R28
Safety Statements
Poison by ingestion, intraperitoneal and intravenous routes. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
HazardClass
6.1(a)
Safety
A poison by ingestion. Experimental reproductive effects. When heated to decomposition it emits toxic vapors of NOx.
PackingGroup
II
Transport
UN 3462 6.1/PG 2
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:266.25326g/mol
  • Molecular Formula:C30H36CL2N2O3
  • Exact Mass:266.101505
  • Monoisotopic Mass:266.101505
  • Complexity:334
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:127
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:4
  • 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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