Unii-4bmh7izt98

Iupac Name：2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium

Molecular Weight：421.9182

Modify Date.: 2022-11-27 08:37

Introduction: Choline fenofibrate, a salt formulation of fenofibric acid, is a lipidregulating agent available as delayed release capsules for oral administration. It is indicated in combination with a statin to reduce TG andincrease high-density lipoprotein cholesterol (HDL-C) in patients withmixed dyslipidemia and coronary heart disease (CHD) or a CHD-riskequivalent who are optimal for statin therapy to achieve their lowdensity lipoprotein cholesterol (LDL-C) goal. In addition, cholinefenofibrate is indicated as monotherapy in patients with severehypertriglyceridemia to reduce TG, and in patients with primaryhyperlipidemia or mixed dyslipidemia to reduce elevated LDL-C, totalcholesterol, TG, apolipoprotein B, and to increase HDL-C. Fenofibric acidis also the active metabolite of fenofibrate (Tricor), which has beenpreviously marketed for the treatment of hypercholesterolemia andhypertriglyceridemia. The primary mode of action of fenofibric acidis through the activation of the nuclear transcription factor PPARa,predominantly expressed in tissues that metabolize fatty acids, such asthe liver, kidney, heart, and muscle.On activation by binding of the fibrate, PPARa binds as heterodimers with retinoid X receptor (RXR), which subsequently recognizes and binds to specific PPARa-response elements leading to modulation of expression of the target genes. In particular, the activity of lipoprotein lipase is increased and synthesis of apoprotein C-III is decreased, which together enhance the clearance of circulating TG-rich lipoproteins. The resulting fall in TG produces an alteration in the size and composition of LDL from small dense particles to large buoyant particles. These larger particles have a greater affinity for cholesterol receptors and are catabolized rapidly. Choline fenofibriate acid is contraindicated in patients with severe renal impairment. View more+

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1. Names and Identifiers

1.1 Name: Unii-4bmh7izt98
1.2 Synonyms: 2-hydroxy-N,N,N-trimethyl, 2-{4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate 2-Hydroxy-N,N,N-triMethylethanaMiniuM 2-[4-(4-chlorobenzoyl)phenoxy]-2-Methylpropanoate Abt 335 Choline Fenofibrate Fenofibrate de choline Fenofibrate Impurity 8(Choline Fenofibrate) Trilipix Unii-4bmh7izt98

1.3 CAS No.: 856676-23-8

1.4 CID: 11350701

1.5 Molecular Formula: C22H28ClNO5 (isomer)

1.6 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

1.7 InChkey: JWAZHODZSADEHB-UHFFFAOYSA-M

1.8 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

1.9 Isomers 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. Properties

2.1 Melting point: 210-212°C

2.1 Boiling point: 486.5°C at 760 mmHg

2.1 Flash Point: 248°C

2.1 Precise Quality: 421.16600

2.1 PSA: 86.66000

2.1 logP: 2.16320

2.1 Chemical Properties: White Solid

3. Use and Manufacturing

3.1 Usage: A new formulation of fenofibric acid, ABT-335,

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H318 Causes serious eye damage H373 May cause damage to organs through prolonged or repeated exposure
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P314 Get medical advice/attention if you feel unwell.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

856676-23-8Total: 3 Synthesis Route

42017-89-0 125 Suppliers

67-48-1 572 Suppliers

856676-23-8 38 Suppliers

Literatures:
WO2010/86700 A2, ; Page/Page column 7 ;
Yield: ~75%

600-00-0 94 Suppliers

42019-78-3 260 Suppliers

123-41-1 97 Suppliers

856676-23-8 38 Suppliers

Literatures:
US2008/275270 A1, ; Page/Page column 3 ;
Yield: ~70%

51368-55-9 77 Suppliers

42019-78-3 260 Suppliers

123-41-1 97 Suppliers

856676-23-8 38 Suppliers

Literatures:
US2008/275270 A1, ; Page/Page column 3 ;
Yield: ~68%

7. Precursor and Product

precursor:

42019-78-3

123-41-1

42017-89-0

67-48-1

600-00-0

51368-55-9

8. Other Information

8.0 Mesh Entry Terms: 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoic acid

8.1 Use Classification: Human Drugs -> FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book) -> Active Ingredients

9. Computational chemical data

Molecular Weight: 421.9182g/mol
Molecular Formula: C₂₂H₂₈ClNO₅
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 421.1656007
Monoisotopic Mass: 421.1656007
Complexity: 446
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 86.7
Heavy Atom Count: 29
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIACAAADEbhmCYyDoMABgCIAqDSCAICCAAkJQAIiAFOCsgPNjKFNx6COSCkwBEaqYeIzODOJAAAAAAAAABIAAAAAAAAAAAAAAAAAA==

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