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Choline fenofibrate

  • Name Choline fenofibrate
  • EINECSN/A
  • CAS No. 856676-23-8
  • DensityN/A
  • PSA86.66000
  • LogP2.16320
  • SolubilityN/A
  • Melting Point210-212°C
  • FormulaC22H28ClNO5
  • Boiling Point486.5 °C at 760 mmHg
  • Molecular Weight421.921
  • Flash Point248 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 856676-23-8 (Unii-4bmh7izt98)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data6

Choline fenofibrate Synthetic route

49562-28-9

fenofibrate

123-41-1

cholin hydroxide

856676-23-8

choline fenofibrate

Conditions
ConditionsYield
In ethanol at 80℃; for 5h; Solvent; Large scale;100%
42017-89-0

fenofibric acid

67-48-1

choline chloride

856676-23-8

choline fenofibrate

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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%
42017-89-0

fenofibric acid

123-41-1

cholin hydroxide

856676-23-8

choline fenofibrate

Conditions
ConditionsYield
In methanol

Choline fenofibrate 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

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