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| CAS No.: | 64211-46-7 |
|---|---|
| Name: | Oxiconazole nitrate |
| Molecular Structure: | |
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| Formula: | C18H13Cl4N3O.HNO3 |
| Molecular Weight: | 492.146 |
| Synonyms: | (1Z)-N-[(2,4-dichlorobenzyl)oxy]-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethanimine nitrate;(1Z)-N-[(2,4-dichlorobenzyl)oxy]-1-(2,4-dichlorophényl)-2-(1H-imidazol-1-yl)éthanimine nitrate;(1Z)-N-[(2,4-Dichlorobenzyl)oxy]-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethanimine nitrate (1:1);(Z)-1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethanone O-[(2,4-dichlorophenyl)methyl]oxime mononitrate;Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, O-((2,4-dichlorophenyl)methyl)oxime, (Z)-;2',4'-Dichloro-2-(imidazol-1-yl)acetophenone O-(2,4-Dichlorobenzyl)oxime Nitrate;ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, O-[(2,4-dichlorophenyl)methyl]oxime, (1Z)-, nitrate (1:1);Ro 13-8996;Salpeters?ure--(1Z)-1-(2,4-dichlorphenyl)-2-(1H-imidazol-1-yl)ethanonO-(2,4-dichlorbenzyl)oxim(1:1); |
| EINECS: | 264-730-3 |
| Melting Point: | 137-138 °C |
| Boiling Point: | 576.8 °C at 760 mmHg |
| Flash Point: | 302.6 °C |
| Appearance: | Crystalline solid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | R36/37/38 |
| PSA: | 105.46000 |
| LogP: | 6.15550 |
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Specification
The Oxiconazole nitrate, with the CAS registry number 64211-46-7, is also known as Ethanone, 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)-, O-((2,4-dichlorophenyl)methyl)oxime, (Z)-. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals; Oxiconazole. Its EINECS number is 264-730-3. This chemical's molecular formula is CC18H13Cl4N3O.HNO3 and molecular weight is 492.14. What's more, its systematic name is (1Z)-N-[(2,4-Dichlorobenzyl)oxy]-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethanimine nitrate (1:1). Its classification codes are: (1)Antifungal; (2)Drug / Therapeutic Agent. This chemical is a topical antimycotic agent. It is typically administered in a cream or lotion to treat skin infections such as athlete's foot, jock itch and ringworm. It can also be prescribed to treat a skin rash known as Tinea versicolor, caused by systemic yeast overgrowth. In addition, It is indicated for the topical treatment of the following dermal infections: tinea pedis, tinea cruris, and tinea corporis.
Physical properties of Oxiconazole nitrate are: (1)ACD/LogP: 5.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.08; (4)ACD/LogD (pH 7.4): 5.80; (5)ACD/BCF (pH 5.5): 2807.20; (6)ACD/BCF (pH 7.4): 14982.99; (7)ACD/KOC (pH 5.5): 6252.09; (8)ACD/KOC (pH 7.4): 33369.61; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 39.41 Å2; (13)Flash Point: 302.6 °C; (14)Enthalpy of Vaporization: 83.16 kJ/mol; (15)Boiling Point: 576.8 °C at 760 mmHg; (16)Vapour Pressure: 1.06E-12 mmHg at 25°C.
Preparation: 13.5 g 1-(2, 4-dichlorophenyl)-2-(1H-imidazole)ethyl ketoxime are dissolved in 100 ml DMF, then add 1.2 g sodium hydride and stir. Dropwise add 9.8 g 2, 4-dichloro benzal chloride into the 10 ml DMF solution by stirring, and continue to stir for 2 hours. The reactants are heated in 80°C water bath to completely react, and then concentrate under reduced pressure. The residuals are soluble in 100 ml ethanol. After filtering to remove insoluble substances, 300ml 2mol/L nitric acid are added and stirred. The reactants are placed so that precipitations are sedimentated, and finally use ethanol to do the recrystallization.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)O.Clc3ccc(\C(=N\OCc1ccc(Cl)cc1Cl)Cn2ccnc2)c(Cl)c3
(2)Std. InChI: InChI=1S/C18H13Cl4N3O.HNO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;(H,2,3,4)/b24-18+;
(3)Std. InChIKey: WVNOAGNOIPTWPT-NDUABGMUSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 595mg/kg (595mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 17, Pg. 365, 1986. | |
| mouse | LD50 | oral | 2630mg/kg (2630mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 17, Pg. 365, 1986. | |
| mouse | LDLo | subcutaneous | > 15gm/kg (15000mg/kg) | Drugs in Japan Vol. -, Pg. 227, 1990. | |
| rat | LD50 | intraperitoneal | 630mg/kg (630mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 17, Pg. 365, 1986. | |
| rat | LD50 | oral | 2458mg/kg (2458mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 29, Pg. 269, 1998. | |
| rat | LDLo | subcutaneous | > 7500mg/kg (7500mg/kg) | Drugs in Japan Vol. -, Pg. 227, 1990. |