Fluoxymesterone 76-43-7 wiki

1. Names and Identifiers

1.1 Name: Fluoxymesterone
1.2 Synonyms: (11Β,17Β)-9-Fluoro-11,17-dihydroxy-17-methylandrost-4-en-3-one (8S,9R,10S,11S,13S,14S,17S)-9-Fluor-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-on (8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-triméthyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-3H-cyclopenta[a]phénanthrén-3-one (8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one 11b,17b-Dihydroxy-9a-fluoro-17a-methyl-4-androsten-3-one 11-beta,17-beta-Dihydroxy-9-alpha-fluoro-17-alpha-methyl-4-androster-3-one 17-alpha-methyl-9-alpha-fluoro-11-beta-hydroxytesterone 17-alpha-Methyl-9-alpha-fluoro-11-beta-hydroxytestosterone 9a-Fluoro-11b-hydroxy-17a-methyltestosterone 9-alpha-fluoro-11-beta,17-beta-dihydroxy-17-alpha-methyl-4-androstene-3-one 9alpha-Fluoro-11beta,17beta-dihydroxy-17alpha-methyl-4-androstene-3-one 9-alpha-fluoro-11-beta-hydroxy-17-methyltestosterone 9alpha-Fluoro-11beta-hydroxy-17-methyltestosterone 9-alpha-Fluoro-17-alpha-methyl-11-beta,17-dihydroxy-4-androsten-3-one 9α-Fluoro-11Β-hydroxy-17-methyltestosterone Androst-4-en-3-one, 9-fluoro-11,17-dihydroxy-17-methyl-, (11Β,17Β)- Androst-4-en-3-one, 9-fluoro-11Β,17Β-dihydroxy-17-methyl- EINECS 200-961-8 Halotestin MFCD00010480 Testosterone, 9-fluoro-11Β-hydroxy-17-methyl-

1.3 CAS No.: 76-43-7

1.4 CID: 6446

1.5 EINECS(EC#): 200-961-8

1.6 Molecular Formula: C20H29FO3 (isomer)

1.7 Inchi: InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1

1.8 InChkey: YLRFCQOZQXIBAB-RBZZARIASA-N

1.9 Canonical Smiles: CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F

1.10 Isomers Smiles: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F

2. Properties

2.1 Density: 1.22

2.1 Melting point: 240 oC

2.1 Boiling point: 474.2 °C at 760 mmHg

2.1 Refractive index: 1.562

2.1 Flash Point: 240.6 °C

2.1 Precise Quality: 336.21000

2.1 PSA: 57.53000

2.1 logP: 3.33220

2.1 Solubility: H2O: ≤0.5 mg/mL

2.2 Appearance: white to light yellow crystal powder

2.3 Chemical Properties: white to light yellow crystal powde

2.4 Color/Form: white

2.5 Odor: ODORLESS

2.6 pKa: 13.40±0.70(Predicted)

2.7 Water Solubility: NEGLIGIBLE

2.8 Spectral Properties: Specific optical rotation: 109 deg (ethanol)
Max absorption (ethanol): 240 nm (epsilon= 16,700)

2.9 Stability: Stable under normal shipping and handling conditions.

2.10 StorageTemp: Store in a cool, dry place. Store in a tightly closed container. Hormones and antibiotics room.

3. Use and Manufacturing

3.1 Usage: Fluoxymesterone is an anabolic steroid with androgenic activity. Fluoxymesterone is used in the treatment of male hypogonadism. Fluoxymesterone showed antitumor effects on pregnancy-dependent mammary tumors TPDMT-4.

4. Safety and Handling

4.1 Symbol: GHS02, GHS07, GHS08

4.1 Hazard Codes: Xn

4.1 Signal Word: Danger

4.1 Risk Statements: R63

4.1 Safety Statements: 22-36-24/25

4.1 Exposure Standards and Regulations: The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl fluoxymesterone, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.

4.2 Octanol/Water Partition Coefficient: log Kow = 2.38

4.3 Hazard Declaration: H225-H315-H360FD

4.3 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

4.4 RIDADR: UN2252 - class 3 - PG 2 - 1,2-Dimethoxyethane solution

4.4 Safety Profile: Poison by ingestion. Moderatelytoxic by intraperitoneal route. Human systemic effects byingestion: dermatitis, changes in respiratory system andtransaminase activity. Human reproductive effects byingestion: spermatogenesis. An experimental teratogen.

4.5 Caution Statement: P201-P210-P280-P308 + P313-P370 + P378-P403 + P235

4.5 Formulations/Preparations: Oral: Tablets: 10 mg Fluoxymesterone Tablets (C-III), (Upsher-Smith).
Tablets, USP; 2 mg, 5 mg and 10 mg

4.6 WGK Germany: 3

4.6 RTECS: BV8390000

4.6 Report

The IUPAC name of Androfluorene is (8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one. With the CAS registry number 76-43-7, it is also named as Fluoxymesterone. The classification codes are Anabolic Agents; Androgen; Drug / Therapeutic Agent; Hormones, Hormone Substitutes, and Hormone Antagonists; Human Data; Mutation data; Reproductive Effect. Additionally, Androfluorene is white to light yellow crystal powder which is toxic and flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Furthermore, this chemical is used in biochemistry research.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 26.12; (6)ACD/BCF (pH 7.4): 26.12; (7)ACD/KOC (pH 5.5): 359.62; (8)ACD/KOC (pH 7.4): 359.62; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.562; (13)Molar Refractivity: 89.43 cm³; (14)Molar Volume: 275.7 cm³; (15)Polarizability: 35.45×10^-24 cm³; (16)Surface Tension: 47.6 dyne/cm; (17)Enthalpy of Vaporization: 85.02 kJ/mol; (18)Vapour Pressure: 5.5E-11 mmHg at 25°C; (19)Tautomer Count: 5; (20)Exact Mass: 336.210073; (21)MonoIsotopic Mass: 336.210073; (22)Topological Polar Surface Area: 57.5; (23)Heavy Atom Count: 24; (24)Complexity: 630.

When you are using this chemical, please be cautious about it as the following:
Avoid breathing dust, vapor, mist, or gas,?avoid contact with skin and eyes and?avoid ingestion and inhalation. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.?Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.

People can use the following data to convert to the molecule structure.?
1. SMILES:O=C4\C=C3/[C@]([C@@]2(F)[C@@H](O)C[C@]1([C@@H](CC[C@@]1(O)C)[C@@H]2CC3)C)(C)CC4
2.?InChI:InChI=1/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	TDLo	oral	400ug/kg (0.4mg/kg)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Cancer Vol. 41, Pg. 758, 1978. ?
mouse	LD50	intraperitoneal	2350mg/kg (2350mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Oyo Yakuri. Pharmacometrics. Vol. 14, Pg. 623, 1977.

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4.7 Safety: Poison by ingestion. Moderately toxic by intraperitoneal route. Human systemic effects by ingestion: dermatitis, changes in respiratory system and transaminase activity. Human reproductive effects by ingestion: spermatogenesis. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of F?.

4.8 Specification

The IUPAC name of Androfluorene is (8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one. With the CAS registry number 76-43-7, it is also named as Fluoxymesterone. The classification codes are Anabolic Agents; Androgen; Drug / Therapeutic Agent; Hormones, Hormone Substitutes, and Hormone Antagonists; Human Data; Mutation data; Reproductive Effect. Additionally, Androfluorene is white to light yellow crystal powder which is toxic and flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Furthermore, this chemical is used in biochemistry research.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 26.12; (6)ACD/BCF (pH 7.4): 26.12; (7)ACD/KOC (pH 5.5): 359.62; (8)ACD/KOC (pH 7.4): 359.62; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.562; (13)Molar Refractivity: 89.43 cm³; (14)Molar Volume: 275.7 cm³; (15)Polarizability: 35.45×10^-24 cm³; (16)Surface Tension: 47.6 dyne/cm; (17)Enthalpy of Vaporization: 85.02 kJ/mol; (18)Vapour Pressure: 5.5E-11 mmHg at 25°C; (19)Tautomer Count: 5; (20)Exact Mass: 336.210073; (21)MonoIsotopic Mass: 336.210073; (22)Topological Polar Surface Area: 57.5; (23)Heavy Atom Count: 24; (24)Complexity: 630.

When you are using this chemical, please be cautious about it as the following:
Avoid breathing dust, vapor, mist, or gas,?avoid contact with skin and eyes and?avoid ingestion and inhalation. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.?Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.

People can use the following data to convert to the molecule structure.?
1. SMILES:O=C4\C=C3/[C@]([C@@]2(F)[C@@H](O)C[C@]1([C@@H](CC[C@@]1(O)C)[C@@H]2CC3)C)(C)CC4
2.?InChI:InChI=1/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	TDLo	oral	400ug/kg (0.4mg/kg)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Cancer Vol. 41, Pg. 758, 1978. ?
mouse	LD50	intraperitoneal	2350mg/kg (2350mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Oyo Yakuri. Pharmacometrics. Vol. 14, Pg. 623, 1977.

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4.9 Toxicity: LD50 intraperitoneal in mouse: 2350mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H361 Suspected of damaging fertility or the unborn child
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.
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

Mass spectrum (electron ionization)

7. Synthesis Route

76-43-7Total: 3 Synthesis Route

1044-92-4

76-43-7 242 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 78, p. 500 US2793218 , ;
Yield: null

1042-33-7

76-43-7 242 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 78, p. 500 US2793218 , ;
Yield: null

75-09-2 609 Suppliers

1042-33-7

76-43-7 242 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 78, p. 500
Yield: null

8. Precursor and Product

precursor:

1042-33-7

75-09-2

1044-92-4

product :

53649-13-1

9. Computational chemical data

Molecular Weight: 336.440863g/mol
Molecular Formula: C₂₀H₂₉FO₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 336.21007294
Monoisotopic Mass: 336.21007294
Complexity: 630
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 57.5
Heavy Atom Count: 24
Defined Atom Stereocenter Count: 7
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: AAADceB4MQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQPIyPCPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

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