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| CAS No.: | 17230-88-5 |
|---|---|
| Name: | Danazol |
| Molecular Structure: | |
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| Formula: | C22H27NO2 |
| Molecular Weight: | 337.462 |
| Synonyms: | 17a-Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol(8CI);1H-Cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol, 1-ethynyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-10a,12a-dimethyl-(7CI);Bonzol;Cyclomen;Danalem;Danazolum;Danocrine;Danol;Ladogal;NSC 270916;Win 17757;Winobanin; |
| EINECS: | 241-270-1 |
| Density: | 1.21 g/cm3 |
| Melting Point: | 224.4-226.8 °C |
| Boiling Point: | 478.2 °C at 760 mmHg |
| Flash Point: | 243 °C |
| Solubility: | Partly soluble in water. Soluble in chloroform (25 mg/ml), acetone, acetonitrile, and ethanol. 17beta-Hydroxy-2,4,17a-pregnadien-20-yno[2,3-d]isoxazole and 2,4,17a-Pregnadien-20-yno[2,3-d]isoxazol-17-ol are the synonym of this compound. |
| Appearance: | White solid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-63-36/37/38 |
| Safety: | 22-36-37/39-26 |
| PSA: | 46.26000 |
| LogP: | 4.22100 |
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Specification
The Danazol, with the CAS registry number 17230-88-5, is also known as 17-alpha-Pregn-4-en-20-yno(2,3-d)isoxazol-17-ol. It belongs to the product categories of Steroids; Organics; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 241-270-1. This chemical's molecular formula is C22H27NO2 and molecular weight is 337.5. Its systematic name is called (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol. This chemical's classification codes are Anterior pituitary suppressant; Drug / Therapeutic Agent; Estrogen Receptor Modulators; Estrogen antagonists; Hormone; Hormone Antagonists; Hormones, Hormone Substitutes, and Hormone Antagonists; Human Data; Mutation data; Reproductive Effect; Tumor data.
Physical properties of Danazol: (1)ACD/LogP: 4.70; (2)ACD/LogD (pH 5.5): 4.7; (3)ACD/LogD (pH 7.4): 4.7; (4)ACD/BCF (pH 5.5): 2202.59; (5)ACD/BCF (pH 7.4): 2202.59; (6)ACD/KOC (pH 5.5): 8599.41; (7)ACD/KOC (pH 7.4): 8599.39; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.603; (12)Molar Refractivity: 95.82 cm3; (13)Molar Volume: 278.6 cm3; (14)Surface Tension: 55 dyne/cm; (15)Density: 1.21 g/cm3; (16)Flash Point: 243 °C; (17)Enthalpy of Vaporization: 78.19 kJ/mol; (18)Boiling Point: 478.2 °C at 760 mmHg; (19)Vapour Pressure: 5.94E-10 mmHg at 25°C.
Danazol is a derivative of the synthetic steroid ethisterone, a modified testosterone. Although effective for endometriosis, its use is limited by its masculinizing side-effects. Its role as a treatment for endometriosis has been largely replaced by the GnRH agonists. The agent is fat-soluble. It is an isoxazole of testosterone with isolated weak androgenic activity and no estrogenic or progestagenic effects. Danazol is contraindicated in pregnancy because it could masculinize a female fetus.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5
(2)Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5
(3)InChI: InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
(4)InChIKey: POZRVZJJTULAOH-LHZXLZLDSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | > 5gm/kg (5000mg/kg) | Journal of International Medical Research. Vol. 5(Suppl, | |
| man | TDLo | oral | 274mg/kg/32D- (274mg/kg) | LIVER: "JAUNDICE, CHOLESTATIC" LIVER: OTHER CHANGES SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Postgraduate Medical Journal. Vol. 69, Pg. 237, 1993. |
| man | TDLo | oral | 1029mg/kg/17W (1029mg/kg) | LIVER: "JAUNDICE, CHOLESTATIC" | Postgraduate Medical Journal. Vol. 68, Pg. 984, 1992. |
| mouse | LD50 | intraperitoneal | 6770mg/kg (6770mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 14, Pg. 484, 1983. | |
| mouse | LD50 | oral | 4830mg/kg (4830mg/kg) | Zhongguo Yaoxue Zazhi. Chinese Pharmacuetical Journal. Vol. 25, Pg. 55, 1990. | |
| mouse | LD50 | subcutaneous | > 10gm/kg (10000mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 25, Pg. 691, 1983. | |
| rabbit | LD50 | oral | > 5gm/kg (5000mg/kg) | Journal of International Medical Research. Vol. 5(Suppl, | |
| rat | LD50 | intraperitoneal | > 10gm/kg (10000mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 25, Pg. 691, 1983. | |
| rat | LD50 | oral | > 17gm/kg (17000mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 25, Pg. 691, 1983. | |
| rat | LD50 | subcutaneous | > 10gm/kg (10000mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 25, Pg. 691, 1983. | |
| women | TDLo | oral | 120mg/kg/10D- (120mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE" | Archives of Internal Medicine. Vol. 145, Pg. 2251, 1985. |
| women | TDLo | oral | 974mg/kg/23W- (974mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE SENSE ORGANS AND SPECIAL SENSES: DIPLOPIA: EYE BEHAVIORAL: HEADACHE | Therapie. Vol. 43, Pg. 501, 1988. |