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Pregna-1,4-diene-3,11,20-trione, 21-(acetyloxy)-9-fluoro-17-hydroxy-16-methylene- structure
Pregna-1,4-diene-3,11,20-trione, 21-(acetyloxy)-9-fluoro-17-hydroxy-16-methylene- structure

Pregna-1,4-diene-3,11,20-trione, 21-(acetyloxy)-9-fluoro-17-hydroxy-16-methylene-

Iupac Name:2-[(2-aminoacetyl)amino]acetic acid
CAS No.:556-50-3
Molecular Weight:132.119
1. Names and Identifiers
1.1 Name
Pregna-1,4-diene-3,11,20-trione, 21-(acetyloxy)-9-fluoro-17-hydroxy-16-methylene-
1.2 Synonyms

9α-Fluoro-16-methyleneprednisone-21-acetate Pregna-1,4-diene-3,11,20-trione, 9-fluoro-17,21-dihydroxy-16-methylene-, 21-acetate

1.3 CAS No.
556-50-3
1.4 CID
11163
1.5 Molecular Formula
C9H9N2O3 (isomer)
1.6 Inchi
InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
1.7 InChkey
YMAWOPBAYDPSLA-UHFFFAOYSA-N
1.8 Canonical Smiles
C(C(=O)NCC(=O)O)N
1.9 Isomers Smiles
C(C(=O)NCC(=O)O)N
2. Properties
3.1 Melting point
262-264℃
3.1 Refractive index
1.4880 (estimate)
3.1 Precise Quality
132.05300
3.1 PSA
92.42000
3.1 logP
-0.76290
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R36
4.1 Safety Statements
S24/25
4.1 Hazard Declaration
H319
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:132.119g/mol
  • Molecular Formula:C9H9N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:132.05349212
  • Monoisotopic Mass:132.05349212
  • Complexity:123
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:92.4
  • Heavy Atom Count:9
  • 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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