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

3D Mol Similar

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

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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

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5. Computational chemical data

Molecular Weight：132.119g/mol
Molecular Formula：C_₉H_₉N_₂O_₃
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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