Fenofibrate impurity A | Chlorides

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Quality Control of [ 42019-78-3 ] Purity: 97% SDS Specification

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Product Details of [ 42019-78-3 ]

CAS No. :	42019-78-3
Formula :	C₁₃H₉ClO₂
M.W :	232.66
SMILES Code :	C2=C(C(C1=CC=C(Cl)C=C1)=O)C=CC(=C2)O
MDL No. :	MFCD00002357
InChI Key :	RUETVLNXAGWCDS-UHFFFAOYSA-N
Pubchem ID :	123504

Safety of [ 42019-78-3 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 42019-78-3 ] Show Less

Physicochemical Properties

Num. heavy atoms	16
Num. arom. heavy atoms	12
Fraction Csp3	0.0
Num. rotatable bonds	2
Num. H-bond acceptors	2.0
Num. H-bond donors	1.0
Molar Refractivity	63.35
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	37.3 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.13
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	3.7
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.28
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.87
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	3.53
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.1

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-4.04
Solubility	0.0214 mg/ml ; 0.0000919 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-4.17
Solubility	0.0156 mg/ml ; 0.000067 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-4.91
Solubility	0.00286 mg/ml ; 0.0000123 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	Yes
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	Yes
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.09 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<2.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.47

Application In Synthesis of [ 42019-78-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 42019-78-3 ]

[ 42019-78-3 ] Synthesis Path-Downstream 1~42

1
[ 1871-38-1 ]
[ 42019-78-3 ]

References: [1]Journal of Physical Chemistry,1995,vol. 99,p. 12962 - 12970.
[2]Journal Of Scientific and Industrial Research,1956,vol. 15 B,p. 633.

2
[ 1871-38-1 ]
[ 42019-78-3 ]
[ 2985-79-7 ]

References: [1]Journal Of Scientific and Industrial Research,1956,vol. 15 B,p. 633.

3
[ 42019-78-3 ]
[ 52890-73-0 ]

References: [1]Journal Of Scientific and Industrial Research,1956,vol. 15 B,p. 633.
[2]Patent: EP1221441,2002,A2 .Location in patent: Page 55.
[3]Advanced Synthesis and Catalysis,2018,vol. 360,p. 2522 - 2536.
[4]Advanced Synthesis and Catalysis,2018,vol. 360,p. 2522 - 2536.

4
[ 4913-77-3 ]
[ 42019-78-3 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1920,vol. 39,p. 345.
Recueil des Travaux Chimiques des Pays-Bas,1922,vol. 41,p. 717.
[2]Recueil des Travaux Chimiques des Pays-Bas,1920,vol. 39,p. 345.
Recueil des Travaux Chimiques des Pays-Bas,1922,vol. 41,p. 717.

5
[ 71783-49-8 ]
[ 42019-78-3 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1920,vol. 39,p. 345.
Recueil des Travaux Chimiques des Pays-Bas,1922,vol. 41,p. 717.

6
[ 74-11-3 ]
[ 108-95-2 ]
[ 42019-78-3 ]

References: [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1955,vol. 75,p. 378,380.
Chem.Abstr.,1956,p. 2510.

7
[ 42019-78-3 ]
[ 59595-15-2 ]
[ 51318-41-3 ]

References: [1]Patent: DE2322853,1973, .
Chem.Abstr.,1974,vol. 80.

8
[ 122-01-0 ]
[ 100-66-3 ]
[ 42019-78-3 ]

References: [1]Farmaco, Edizione Scientifica,1986,vol. 41,p. 381 - 387.
[2]Patent: FR2300552,1976, .
Patent: DE2605382,1976, .
Chem.Abstr.,1976,vol. 85.

9
[ 67-66-3 ]
[ 42019-78-3 ]
[ 67-64-1 ]
[ 42017-89-0 ]

Yield	Reaction Conditions	Operation in experiment
73%		A mixture of 4-chloro-4'-hydroxybezophenone (116 g, 0.500 mole) and sodium hydroxide (120 g, 3.00 mole) in acetone (1 L) was heated to reflux for 2 hours. The heating was stopped and the heating source was removed. A mixture of chloroform (179 g, 1.50 mole) in acetone (300 mL) was added drop-wise. The reaction mixture was stirred overnight without heating. The mixture was heated to reflux for 8 hours and then allowed to cool to room temperature. The precipitate was removed by filtration and washed with acetone (100 mL). The filtrate was concentrated under reduced pressure to give a brown oil. Water (200 mL) was added to the brown oil and was acidified (to pH=l) with IN hydrochloric acid. The precipitate, which formed was filtered and dried under high vacuum. The remaining yellow solid (268 g) was recrystallized from toluene in 4 batches (400 mL toluene each). After filtration and drying under high vacuum, the experiment produced fenofibric acid (116 g, 73% yield) as a light yellow solid. 'H NMR (300 MHz, DMSO-d6): 6 = 13.22 (1H, s, br), 7.72 (4H, d, J= 8.4 Hz), 7.61 (2H, d, J= 7. 8 Hz), 6.93 (2H, d, J= 7. 8 Hz), 1.60 (6H, s). "C NMR (75 MHz, DMSO-d6) : 5 = 192.96, 174.18, 159.35, 136.84, 136.12, 131.67, 131.02, 129.12, 128. 43, 116. 91,78. 87,25. 13.
	With sodium hydroxide;	The Fenofibric acid is obtained by condensation, acidification and purification of 4-hydroxy-4-chlorobenzophenone with acetone and chloroform under the conditions of sodium hydroxide as a catalyst. Fenofibric acid (63.75 g, 0.2 mol) was added to a 500 ml flask. Isopropyl alcohol 69ml and water with toluene 100ml, After stirring and heating, after the reaction liquid reaches the specified temperature, the initial acid value of the reaction liquid is sampled and measured. At the same time, 10 g of the catalyst was added to the four-necked flask, and the timing was started, and the acid value was measured at regular intervals. In a boiling state, the water formed by the reaction is azeotropically distilled off with toluene.The aqueous phase was separated in a water separator and toluene was refluxed.As the reaction progresses, the temperature of the reaction solution gradually increases, and the temperature of the reaction solution is controlled to be within 110 C. After the reaction for a certain period of time, the reaction is stopped. The reaction solution was cooled, filtered, and neutralized with a mass concentration of 3% to 4% sodium hydroxide solution to pH = 7 to 8, and allowed to stand for stratification. The upper layer is dried with an appropriate amount of anhydrous sodium sulfate until clarification, and the clear liquid is taken. The toluene with water is distilled off under normal pressure and then under reduced pressure, and the distilled toluene is recycled. The material was cooled to 50 C, dissolved in isopropanol, cooled, filtered, and dried to obtain a yellowish crystalline powder, which was purified with isopropyl alcohol.A white solid of 66.69 g was obtained, and the esterification yield was 92.4% (based on fenofibrate acid), and the content was 99.9%.

References: [1]Patent: WO2005/46575,2005,A2 .Location in patent: Page/Page column 176-177.
[2]Patent: FR2300552,1976, .
Patent: DE2605382,1976, .
Chem.Abstr.,1976,vol. 85.
[3]Patent: CN109651144,2019,A .Location in patent: Paragraph 0023; 0026-0028; 0031-0033; 0036-0037.

10
[ 42019-78-3 ]
[ 535-11-5 ]
2-[4-(4-Chloro-benzoyl)-phenoxy]-propionic acid ethyl ester [ No CAS ]

References: [1]Patent: FR2300552,1976, .
Patent: DE2605382,1976, .
Chem.Abstr.,1976,vol. 85.

11
[ 123-75-1 ]
[ 50-00-0 ]
[ 42019-78-3 ]
[ 94042-64-5 ]

References: [1]Journal of Medicinal Chemistry,1985,vol. 28,p. 295 - 298.

12
[ 42019-78-3 ]
[ 22197-31-5 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; potassium hydroxide; In methanol; at 20℃;Inert atmosphere;	Example 8; 0.95m/m methanolic KOH 1.0036N was mixed into a solution of 1 mole of CHBP in 500ml of methanol under an N2 atmosphere. Then 0.07eq. of K2CO3 solid and 2.4gm of Zeolite MS 4A (as buffering agent) were added and the reaction mixture stirred at room temperature for 30 min. Then the methanol was distilled off under N2 to isolate K-CHBP. Into a 11 Hastelloy CRTM reactor, under an N2 flow of 5 l/hr, there was charged 0.35 moles K-CHBP and 1000 gms/mole of DPSO2. Heating over in 3 hrs reached 250°C and then that temperature was maintained for 2 hrs. After reaching 250°C the pressure was reduced to 100 mm Hg and maintained for 1 hr. The vacuum was then released with nitrogen and the reaction mass heated to 305°C in 1 hr. After reaching the desired viscosity the reaction mass was endcapped by reaction with methyl chloride. The polymer details are as set out in Table 5, below:

References: [1]Journal of the Chemical Society. Perkin transactions II,1988,p. 1729 - 1734.
[2]Patent: EP2105430,2009,A1 .Location in patent: Page/Page column 9.

13
[ 42019-78-3 ]
(4-Chloro-phenyl)-(4-hydroxy-phenyl)-methanone oxime [ No CAS ]

References: [1]Farmaco, Edizione Scientifica,1987,vol. 42,p. 117 - 124.

14
[ 2069-48-9 ]
[ 42019-78-3 ]

References: [1]Organometallics,2016,vol. 35,p. 3378 - 3387.
[2]Journal of the Chemical Society. Perkin transactions II,1988,p. 1729 - 1734.

15
[ 42019-78-3 ]
[ 621-29-4 ]
m-Tolyl-carbamic acid 4-(4-chloro-benzoyl)-phenyl ester [ No CAS ]