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| CAS No.: | 856676-23-8 |
|---|---|
| Name: | Unii-4bmh7izt98 |
| Molecular Structure: | |
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| Formula: | C22H28ClNO5 |
| Molecular Weight: | 421.921 |
| Synonyms: | Fenofibrate Choline;Choline fenofibrate [USAN];2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid;2-Hydroxy-N,N,N-trimethylethanaminium 2-(-(4-chlorobenzoyl)phenoxy)-2- methylpropanoate;ABT 335;ABT-335;Fenofibrate de choline;Trilipix;UNII-4BMH7IZT98;Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 2-(4-(4- chlorobenzoyl)phenoxy)-2-methylpropanoic acid (1:1); |
| Melting Point: | 210-212°C |
| Boiling Point: | 486.5 °C at 760 mmHg |
| Flash Point: | 248 °C |
| PSA: | 86.66000 |
| LogP: | 2.16320 |
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| Conditions | Yield |
|---|---|
| In ethanol at 80℃; for 5h; Solvent; Large scale; | 100% |
| Conditions | Yield |
|---|---|
| Stage #1: fenofibric acid With triethylamine In ethanol Stage #2: choline chloride In ethanol Reflux; | 75% |
| Stage #1: fenofibric acid With triethylamine In ethanol for 10 - 15h; Stage #2: choline chloride In ethanol Reflux; | 75% |
- 600-00-0
ethyl 2-bromoisobutyrate
- 42019-78-3
4-chloro-4'-hydroxybenzophenone
- 123-41-1
cholin hydroxide
- 856676-23-8
choline fenofibrate
| Conditions | Yield |
|---|---|
| Stage #1: ethyl 2-bromoisobutyrate; 4-chloro-4'-hydroxybenzophenone With potassium carbonate at 145℃; for 3h; Stage #2: cholin hydroxide In propan-1-ol; water for 3h; Heating / reflux; | 70% |
- 51368-55-9
isopropyl 2-bromo-2‑methylpropanoate
- 42019-78-3
4-chloro-4'-hydroxybenzophenone
- 123-41-1
cholin hydroxide
- 856676-23-8
choline fenofibrate
| Conditions | Yield |
|---|---|
| Stage #1: isopropyl 2-bromo-2‑methylpropanoate; 4-chloro-4'-hydroxybenzophenone With potassium carbonate at 145 - 155℃; for 4h; Inert atmosphere; Stage #2: cholin hydroxide under 760.051 Torr; | 68% |
| Stage #1: isopropyl 2-bromo-2‑methylpropanoate; 4-chloro-4'-hydroxybenzophenone With potassium carbonate at 145 - 155℃; for 3 - 6h; Stage #2: cholin hydroxide In propan-1-ol; water for 3h; Product distribution / selectivity; Heating / reflux; | 67.5% |
| Conditions | Yield |
|---|---|
| In methanol |
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Specification
The Choline fenofibrate, with the CAS registry number 856676-23-8, is also known as 2-Hydroxy-N,N,N-trimethylethanaminium 2-(-(4-chlorobenzoyl)phenoxy)-2- methylpropanoate. This chemical's molecular formula is C22H28ClNO5 and molecular weight is 421.92. What's more, its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate; 2-hydroxyethyl(trimethyl)azanium. Its classification code is Lipid-lowering agent.
Physical properties of Choline fenofibrate are: (1)ACD/LogP: 0.16; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 75.66 Å2; (7)Flash Point: 248 °C; (8)Enthalpy of Vaporization: 79.22 kJ/mol; (9)Boiling Point: 486.5 °C at 760 mmHg; (10)Vapour Pressure: 2.82E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C(=O)[O-])OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl.C[N+](C)(C)CCO
(2)InChI: InChI=1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1/p-1
(3)InChIKey: JWAZHODZSADEHB-UHFFFAOYSA-M