- Loteprednol
- Loteprednol etabonate
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Cas Database |
| Name |
Loteprednol etabonate |
EINECS | 200-010-0 |
| CAS No. | 82034-46-6 | Density | 1.31 g/cm3 |
| PSA | 99.13000 | LogP | 3.91650 |
| Solubility | <1mg/L(23 oC) | Melting Point |
220.5-223.5 °C |
| Formula | C24H31ClO7 | Boiling Point | 600.1 °C at 760 mmHg |
| Molecular Weight | 466.959 | Flash Point | 316.7 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Alrex;CDDD 5604;HGP 1;Lotemax; |
Article Data | 4 |
Loteprednol etabonate Synthetic route
- 49715-04-0
chlorosulfuric acid chloromethyl ester
- 82034-46-6
Loteprednol etabonate
| Conditions | Yield |
|---|---|
| With tetra(n-butyl)ammonium hydrogensulfate; sodium hydrogencarbonate In dichloromethane at 20℃; for 2h; Time; | 92.8% |
| Conditions | Yield |
|---|---|
| With dipotassium peroxodisulfate; potassium chloride for 3.5h; Reflux; | 92.6% |
| Conditions | Yield |
|---|---|
| Stage #1: 17α-[(ethoxycarbonyl)oxy]-11β-hydroxy-3-oxoandrosta-1,4-diene-17β-carboxylic ethoxycarboxylic anhydride With sodium ethanolate In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; for 24h; Large scale; Stage #2: Chloroiodomethane In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; for 2h; Large scale; | 89% |
- 50-24-8
prednisolon
- 82034-46-6
Loteprednol etabonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sodium periodate / methanol; water / 0.5 h / Heating; Large scale 2.1: triethylamine / dichloromethane / 0.5 h / 0 - 10 °C / Large scale 3.1: sodium ethanolate / N,N,N,N,N,N-hexamethylphosphoric triamide / 24 h / 20 °C / Large scale 3.2: 2 h / 20 °C / Large scale View Scheme | |
| Multi-step reaction with 4 steps 1: sodium periodate / tetrahydrofuran; methanol; water / 2 h / 20 °C 2: sodium hydrogencarbonate; tetra(n-butyl)ammonium hydrogensulfate / dichloromethane / 3 h / 20 °C 3: diethylamine / water / pH 2 - 3 4: sodium hydrogencarbonate; tetra(n-butyl)ammonium hydrogensulfate / dichloromethane / 2 h / 20 °C View Scheme |
- 37927-29-0
(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0 02,7. 011,15]heptadeca-3,6-diene-14-carboxylic acid
- 82034-46-6
Loteprednol etabonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sodium hydrogencarbonate; tetra(n-butyl)ammonium hydrogensulfate / dichloromethane / 3 h / 20 °C 2: diethylamine / water / pH 2 - 3 3: sodium hydrogencarbonate; tetra(n-butyl)ammonium hydrogensulfate / dichloromethane / 2 h / 20 °C View Scheme |
- 82034-46-6
Loteprednol etabonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: potassium hydrogencarbonate; glycidyl methyl ether / 15 h / 50 - 60 °C / Inert atmosphere 2: triethylamine / dichloromethane / 2 h / 0 - 5 °C / Inert atmosphere 3: potassium chloride; dipotassium peroxodisulfate / 3.5 h / Reflux View Scheme |
- 82034-46-6
Loteprednol etabonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: potassium acetate; epichlorohydrin / 15 h / 50 - 60 °C / Inert atmosphere 2: triethylamine / dichloromethane / 2 h / 0 - 5 °C / Inert atmosphere 3: potassium chloride; dipotassium peroxodisulfate / 3.5 h / Reflux View Scheme |
- 82034-46-6
Loteprednol etabonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: potassium carbonate; copper(I) trifluoromethanesolfonate toluene complex / tetrahydrofuran / 5 h / Inert atmosphere; Reflux 2: potassium hydrogencarbonate; glycidyl methyl ether / 15 h / 50 - 60 °C / Inert atmosphere 3: triethylamine / dichloromethane / 2 h / 0 - 5 °C / Inert atmosphere 4: potassium chloride; dipotassium peroxodisulfate / 3.5 h / Reflux View Scheme | |
| Multi-step reaction with 4 steps 1: caesium carbonate; copper(l) iodide / 2-methyltetrahydrofuran / 5 h / Inert atmosphere; Reflux 2: potassium acetate; epichlorohydrin / 15 h / 50 - 60 °C / Inert atmosphere 3: triethylamine / dichloromethane / 2 h / 0 - 5 °C / Inert atmosphere 4: potassium chloride; dipotassium peroxodisulfate / 3.5 h / Reflux View Scheme |
- 82034-46-6
Loteprednol etabonate
- 207670-55-1
(8S,10S,13S,14S,17R)-17-Ethoxycarbonyloxy-10,13-dimethyl-3-oxo-6,7,8,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid chloromethyl ester
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride; triethylamine In toluene at -20 - 22℃; for 4h; | 89% |
- 82034-46-6
Loteprednol etabonate
| Conditions | Yield |
|---|---|
| With acetic anhydride; dimethyl sulfoxide at 22℃; for 72h; | 72% |
Loteprednol etabonate Specification
The IUPAC name of Loteprednol etabonate is chloromethyl (8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate. With the CAS registry number 82034-46-6, it is also named as Chloromethyl 11beta,17-dihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate, 17-(ethyl carbonate). The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals; Steroids; APIs.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 8; (6)Index of Refraction: 1.57; (7)Molar Refractivity: 116.47 cm3; (8)Molar Volume: 354.6 cm3; (9)Polarizability: 46.17×10-24 cm3; (10)Surface Tension: 53.2 dyne/cm; (11)Flash Point: 316.7 °C; (12)Enthalpy of Vaporization: 102.49 kJ/mol; (13)Boiling Point: 600.1 °C at 760 mmHg; (14)Vapour Pressure: 6.65E-17 mmHg at 25°C; (15)Rotatable Bond Count: 7; (16)Tautomer Count: 3; (17)Exact Mass: 466.175831; (18)MonoIsotopic Mass: 466.175831; (19)Topological Polar Surface Area: 99.1; (20)Heavy Atom Count: 32; (21)Complexity: 882; (22)Defined Atom StereoCenter Count: 7.
Preparation of Loteprednol etabonate: It can be obtained by the following reaction.
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Uses of Loteprednol etabonate: It is an ophthalmic corticosteroid which can be used as an anti-inflammatory drug. The drug has little or no effect on intraocular pressure.
People can use the following data to convert to the molecule structure.
1. SMILES:ClCOC(=O)[C@@]1(OC(=O)OCC)CC[C@H]2[C@H]4[C@H]([C@@H](O)C[C@]12C)[C@]/3(/C=C\C(=O)\C=C\3CC4)C
2. InChI:InChI=1/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1
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