Hydroxyprogesterone acetate

Iupac Name：[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

CAS No.: 302-23-8

Molecular Weight：372.5

Modify Date.: 2023-01-09 10:04

Introduction: An impurity in steroid drug Megestrol acetate (M208050). Hydroxyprogesterone acetateSupplier View more+

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1. Names and Identifiers

1.1 Name: Hydroxyprogesterone acetate
1.2 Synonyms: 17-(Acetyloxy)pregn-4-ene-3,20-dione 17-(Acetyloxy)progesterone 17a-Acetoxy Progesterone 17a-Acetoxypregn-4-ene-3,20-dione 17a-Acetoxyprogesterone 17-Acetoxypregn-4-ene-3,20-dione 17-Acetoxyprogesterone 17a-Hydroxypregn-4-ene-3,20-dioneacetate 17-alpha-Hydroxylprogesterone 17-Hydroxyprogesterone acetate 17α-acetoxy-4-pregnene-3,20-dione 17α-Acetoxypregn-4-ene-3,20-dione 17α-Hydroxy-4-pregnene-3,20-dione 17α-acetate 17α-Hydroxypregn-4-ene-3,20-dione acetate 17α-hydroxyprogesterone 17-acetate 6-Bromo-6-dehydro-17α6,7-Dehydro-17α17A-HYDROXYPROGESTERONE 17-ACETATE VETRA Acetoxyprogesterone HYDROXYPROGESTERONE, 17a-(RG) NSC 12191 Pregn-4-ene-3,20-dione, 17-(acetyloxy)- Pregn-4-ene-3,20-dione, 17-hydroxy-, acetate Pregn-4-ene-3,20-dione,17-hydroxy-, acetate (8CI) Progesterone acetate Progesterone, 17-hydroxy-, acetate Progesterone, 17-hydroxy-, acetate (6CI) U 5533

1.3 CAS No.: 302-23-8

1.4 CID: 10156152

1.5 EINECS(EC#): 206-119-6

1.6 Molecular Formula: C23H32O4 (isomer)

1.7 Inchi: InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1

1.8 InChkey: VTHUYJIXSMGYOQ-KOORYGTMSA-N

1.9 Canonical Smiles: CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)C

1.10 Isomers Smiles: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OC(=O)C

2. Properties

2.1 Density: 1.0415 (rough estimate)

2.1 Melting point: 249-250°C

2.1 Boiling point: 421.94°C (rough estimate)

2.1 Refractive index: 1.4433 (estimate)

2.1 Flash Point: 211.6 °C

2.1 Precise Quality: 372.23000

2.1 PSA: 60.44000

2.1 logP: 4.26510

2.1 Λmax: 241nm(EtOH)(lit.)

2.2 Appearance: white powder

2.3 Storage: Refrigerator

2.4 Chemical Properties: Off-White Solid

2.5 Color/Form: Powder

2.6 StorageTemp: Sealed in dry,2-8°C

3. Use and Manufacturing

3.1 Usage: An impurity in steroid drug Megestrol acetate (M208050). Hydroxyprogesterone acetateSupplier

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: 40-48

4.1 Safety Statements: 22-24/25-45

4.1 Hazard Declaration: H351

4.1 RIDADR: UN 2811 6.1/PG 2

4.1 Caution Statement: P280

4.1 WGK Germany: 3

4.1 RTECS: TU5074000

4.1 Safety: Hazard Codes:?Xn
Risk Statements: 40-48?
R40:Limited evidence of a carcinogenic effect.?
R48:Danger of serious damage to health by prolonged exposure.
Safety Statements: 22-24/25-45?
S22:Do not breathe dust.?
S24/25:Avoid contact with skin and eyes.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2811 6.1/PG 2
WGK Germany: 3
RTECS: TU5074000
Experimental reproductive effects. A steroid. When heated to decomposition it emits acrid smoke and irritating fumes.

4.2 Specification: ?Prodox acetate (CAS NO.302-23-8) is also named as 17-(Acetyloxy)pregn-4-ene-3,20-dione ; 17-AP ; 17-Acetoxyprogesterone ; 17-Hydroxypregn-4-ene-3,20-dione acetate ; 17-Hydroxyprogesterone 17alpha-acetate ; 17-Hydroxyprogesterone acetate ; 17alpha-Acetoxypregnen-4-en-3,20-dion ; 17alpha-Acetoxyprogesterone ; 3,20-Dioxo-4-pregnen-17alpha-yl acetate ; Acetoxyprogesterone ;?Hydroxyprogesterone acetate ; NSC 12191 ; Prokan ; U 5533 .?Prodox acetate (CAS NO.302-23-8) is white powder.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 1A

Reproductive toxicity, Additional category for effects on or via lactation

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H351 Suspected of causing cancer H360 May damage fertility or the unborn child H362 May cause harm to breast-fed children H413 May cause long lasting harmful effects to aquatic life
Precautionary statement(s)
Prevention	P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P263 Avoid contact during pregnancy and while nursing. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P273 Avoid release to the environment.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

7. Other Information

7.0 BRN: 2227870

7.1 Chemical Properties: Off-White Solid

7.2 Uses: Progesterone Acetate (Megestrol Acetate EP Impurity K) is an impurity in steroid drug Megestrol acetate (M208050).

7.3 Uses: An impurity in steroid drug Megestrol acetate (M208050).

8. Computational chemical data

Molecular Weight: 372.5g/mol
Molecular Formula: C₂₃H₃₂O₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 372.23005950
Monoisotopic Mass: 372.23005950
Complexity: 737
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 60.4
Heavy Atom Count: 27
Defined Atom Stereocenter Count: 6
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgAABIAAQQCAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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