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| CAS No.: | 99592-39-9 |
|---|---|
| Name: | Sertaconazole nitrate |
| Molecular Structure: | |
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| Formula: | C20H15Cl3N2OS.HNO3 |
| Molecular Weight: | 500.79 |
| Synonyms: | Sertaconazol [Spanish];Nitrate sertaconazole;1H-Imidazole, 1-(2-((7-chlorobenzo(b)thien-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-, mononitrate;Ertaczo;1-[2-[(7-chlorobenzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;1H-Imidazole,1-[2-[(7-chlorobenzo[b]thien-3- yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-,mononitrate;FI 7056;7-Chloro-3-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethoxy-methyl)benzo(b)thiophene;Zalain;FI-7045;Dermofix;Sertaconazolum [Latin];1H-Imidazole, 1-(2-((7-chlorobenzo(b)thien-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-; |
| Melting Point: | 158-160° |
| Boiling Point: | 614.1 °C at 760 mmHg |
| Flash Point: | 325.2 °C |
| PSA: | 121.34000 |
| LogP: | 7.19160 |
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sertaconazole nitrate
| Conditions | Yield |
|---|---|
| Stage #1: 3-Bromomethyl-7-chlorobenzothiophene; 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethan-1-ol With tetrabutyl-ammonium chloride; sodium hydroxide In water; toluene at 80℃; for 4h; Stage #2: With nitric acid | 95.7% |
- 99592-39-9
sertaconazole nitrate
| Conditions | Yield |
|---|---|
| With nitric acid In ethanol; water at 10 - 80℃; for 6 - 8h; | 93.9% |
- 17514-52-2
1-(2-chlorophenylthio)propan-2-one
- 99592-39-9
sertaconazole nitrate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: polyphosphoric acid / 5 h / 120 - 140 °C / Large scale 2.1: benzyl chloride / tetrachloromethane / Irradiation; Heating; Large scale 2.2: 5 h / Large scale 3.1: tetrabutyl-ammonium chloride; sodium hydroxide / water; toluene / 4 h / 80 °C View Scheme |
- 6320-03-2
2-chlorothiphenol
- 99592-39-9
sertaconazole nitrate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide / water / 0.5 h / 20 °C / Large scale 1.2: 1 h / Large scale 2.1: polyphosphoric acid / 5 h / 120 - 140 °C / Large scale 3.1: benzyl chloride / tetrachloromethane / Irradiation; Heating; Large scale 3.2: 5 h / Large scale 4.1: tetrabutyl-ammonium chloride; sodium hydroxide / water; toluene / 4 h / 80 °C View Scheme |
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Specification
The IUPAC name of Sertaconazole nitrate is 1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole; nitric acid. With the CAS registry number 99592-39-9, it is also named as 1H-Imidazole, 1-(2-((7-chlorobenzo(b)thien-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-, mononitrate. The classification code is Antifungal agents. In addition, the molecular formula is C20H15Cl3N2OS.HNO3 and the molecular weight 500.78.
The other characteristics of Sertaconazole nitrate can be summarized as: (1)ACD/LogP: 7.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.16; (4)ACD/LogD (pH 7.4): 7.28; (5)ACD/BCF (pH 5.5): 14548.78; (6)ACD/BCF (pH 7.4): 192279.16; (7)ACD/KOC (pH 5.5): 15159.47; (8)ACD/KOC (pH 7.4): 200350.19; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.29 Å2; (13)Flash Point: 325.2 °C; (14)Enthalpy of Vaporization: 87.78 kJ/mol; (15)Boiling Point: 614.1 °C at 760 mmHg; (16)Vapour Pressure: 2.35E-14 mmHg at 25°C; (17)Rotatable Bond Count: 6; (18)Exact Mass: 498.99271; (19)MonoIsotopic Mass: 498.99271; (20)Topological Polar Surface Area: 121; (21)Heavy Atom Count: 31; (22)Complexity: 513.
People can use the following data to convert to the molecule structure.
1. SMILES:[O-][N+](=O)O.Clc1ccc(c(Cl)c1)C(OCc2c3cccc(Cl)c3sc2)Cn4ccnc4
2. InChI:InChI=1/C20H15Cl3N2OS.HNO3/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22;2-1(3)4/h1-8,11-12,19H,9-10H2;(H,2,3,4)
3. InChIKey:HAAITRDZHUANGT-UHFFFAOYAB
4. Std. InChI:InChI=1S/C20H15Cl3N2OS.HNO3/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22;2-1(3)4/h1-8,11-12,19H,9-10H2;(H,2,3,4)
5. Std. InChIKey:HAAITRDZHUANGT-UHFFFAOYSA-N