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| CAS No.: | 65928-58-7 |
|---|---|
| Name: | Dienogestrel |
| Molecular Structure: | |
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| Formula: | C20H25NO2 |
| Molecular Weight: | 311.424 |
| Synonyms: | 17a-Cyanomethyl-17b-hydroxyestra-4, 9-dien-3-one;Dienogest;Dienogestril;Dinagest;19-Norpregna-4,9-diene-21-nitrile,17-hydroxy-3-oxo-, (17a)-; |
| EINECS: | 639-448-2 |
| Density: | 1.2 g/cm3 |
| Melting Point: | 210-214 °C |
| Boiling Point: | 549 °C at 760 mmHg |
| Flash Point: | 285.8 °C |
| Appearance: | Pale yellow solid |
| PSA: | 61.09000 |
| LogP: | 3.83718 |
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Chemistry
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IUPAC Name: 2-[(8S,13S,14S,17R)-17-Hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
Molecular Formula: C20H25NO2
Molecular Weight: 311.418000 g/mol
XLogP3-AA: 1.8
H-Bond Donor: 1
H-Bond Acceptor: 3
Canonical SMILES: CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O
Isomeric SMILES: C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC#N)O
InChI: InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1
InChIKey: AZFLJNIPTRTECV-FUMNGEBKSA-N
Appearance: Pale Yellow Solid
Product Categories: Intermediates & Fine Chemicals; Pharmaceuticals; Steroids
Classification Code: Antineoplastic Agents; Antineoplastic agents, hormonal; Contraceptive Agents; Contraceptive Agents, Female; Contraceptive agents, male; Contraceptives, oral; Hormone; Hormone antagonists; Hormone replacement therapy; Hormones, Hormone Substitutes, and Hormone Antagonists; Mutation data; Oral contraceptive; Reproductive Control Agents; Reproductive Effect
Index of Refraction: 1.589
Molar Refractivity: 87.18cm3
Molar Volume: 258.6 cm3
Surface Tension: 52.8 dyne/cm
Density: 1.2 g/cm3
Flash Point: 285.8 °C
Enthalpy of Vaporization: 95.27 kJ/mol
Boiling Point: 549 °C at 760 mmHg
Vapour Pressure: 2.42E-14 mmHg at 25 °C
Melting Point: 210-214 °C
Water Solubility of STS 557 (CAS NO.65928-58-7): 57.88 mg/L at 25 °C
Uses
STS 557 (CAS NO.65928-58-7) can be used as pharmaceutical raw material and intermediate, also used as a medicine in the treatment of endometriosis.
Toxicity Data With Reference
| 1. | dlt-mus-scu 700 mg/kg/35D | ENDKAC Endokrinologie. 76 (1980),13. | ||
| 2. | orl-mus TDLo:500 mg/kg (female 13-17D post):TER | EXCEDS Experimental and Clinical Endocrinology. 81 (1983),197. | ||
| 3. | orl-mus LD50:4000 mg/kg | PHARAT Pharmazie. 34 (1979),319. | ||
| 4. | ipr-mus LDLo:1 g/kg | EXCEDS Experimental and Clinical Endocrinology. 81 (1983),175. | ||
| 5. | scu-mus LDLo:5000 mg/kg | PHARAT Pharmazie. 34 (1979),319. | ||
| 6. | orl-rbt LDLo:1 g/kg | EXCEDS Experimental and Clinical Endocrinology. 81 (1983),175. | ||
| 7. | ipr-rbt LDLo:1500 mg/kg | EXCEDS Experimental and Clinical Endocrinology. 81 (1983),175. |
Consensus Reports
Cyanide and its compounds are on the Community Right-To-Know List. EPA Genetic Toxicology Program.
Safety Profile
Moderately toxic by ingestion, subcutaneous, and intraperitoneal routes. An experimental teratogen. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx and CN−.
Specification
STS 557 with CAS registry number of 65928-58-7 is pale yellow solid, known as Dienogest ; Dienogest [INN] ; 17-alpha-Cyanomethyl-17-beta-hydroxy-estra-4,9(10)-dien-3-one ; 17-alpha-Cyanomethyl-17-beta-hydroxyestra-4,9(10)-diene-3-one ; 17alpha-17-Hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile ; 17-Hydroxy-3-oxo-19-nor-17alpha-pregna-4,9-diene-21-nitrile ; 19-Norpregna-4,9-diene-21-nitrile, 17-hydroxy-3-oxo-, (17alpha)- ; Dienogestum .