[ CAS No. 163266-02-2 ] {[proInfo.proName]}

Name: 163266-02-2|4,4,4-Trifluoro-1-(o-tolyl)butane-1,3-dione|97%
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SKU: A216740
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Quality Control of [ 163266-02-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 163266-02-2 ]

Product Details of [ 163266-02-2 ]

CAS No. :	163266-02-2	MDL No. :	MFCD03420671
Formula :	C₁₁H₉F₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSWJGKUEKYWEEF-UHFFFAOYSA-N
M.W :	230.18	Pubchem ID :	15772021
Synonyms :

Calculated chemistry of [ 163266-02-2 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.61
TPSA :	34.14 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.17 mg/ml ; 0.000736 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.11 mg/ml ; 0.00048 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0241 mg/ml ; 0.000105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Safety of [ 163266-02-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 163266-02-2 ]

* 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.

Upstream synthesis route of [ 163266-02-2 ]
Downstream synthetic route of [ 163266-02-2 ]

[ 163266-02-2 ] Synthesis Path-Upstream 1~3

1
[ 383-63-1 ]
[ 577-16-2 ]
[ 163266-02-2 ]

Reference： [1] Journal of Medicinal Chemistry, 1997, vol. 40, # 9, p. 1347 - 1365
[2] Journal of Fluorine Chemistry, 2002, vol. 118, # 1-2, p. 135 - 147
[3] Journal of Fluorine Chemistry, 2006, vol. 127, # 6, p. 780 - 786
[4] Molecules, 2016, vol. 21, # 7,
[5] Patent: CN107011265, 2017, A, . Location in patent: Paragraph 0030; 0031; 0039; 0040; 0045; 0046; 0051; 0052
[6] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 12, p. 3406 - 3413

2
[ 577-16-2 ]
[ 163266-02-2 ]

Reference： [1] Patent: US2001/47023, 2001, A1,

3
[ 407-38-5 ]
[ 577-16-2 ]
[ 163266-02-2 ]

Reference： [1] Advanced Synthesis and Catalysis, 2017, vol. 359, # 3, p. 402 - 409

[ 163266-02-2 ] Synthesis Path-Downstream 1~33

1
[ 17852-52-7 ]
[ 163266-02-2 ]
4-[5-(2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water; ethyl acetate; at 40 - 80℃; for 2.5h;	2) to 250mL three-necked flask followed by adding the above intermediates,60 ml of ethyl acetate,Purified water 60ml,After stirring and dissolving at 40 C, 10.2 g of p-hydrazinobenzenesulfonamide hydrochloride was added,After heating to 80 C for 2.5h under refluxing,The volume ratio of 1:10 ethyl acetate and petroleum ether mixture as developing solvent,TLC monitoring until the end of the reaction, and then cooled to precipitate a solid, filtered, washed with water,Dry to get crude product;3) The crude product was recrystallized from 10 times the amount of 95% ethanol solution,The temperature was raised to 65 C to dissolve the crude product,After filtration, the filtrate was further heated to 80 C for 1 h,Stop heating, stirring cooling crystallization,The crystal was stirred at 5 C for 1.5 hours,Thus, a purified product of 4- [5- (2-methylphenyl) -3- (trifluoromethyl) -1-hydro-pyrazol-1-yl] benzenesulfonamide was obtained.

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1347 - 1365
[2]Patent: CN107011265,2017,A .Location in patent: Paragraph 0032; 0033; 0041; 0042; 0047; 0048; 0053; 0054

3
[ 100-63-0 ]
[ 163266-02-2 ]
5-(2-methylphenyl)-1-phenyl-3-trifluoromethylpyrazole [ No CAS ]

Reference： [1]Journal of Fluorine Chemistry,2002,vol. 118,p. 135 - 147

5
[ 577-16-2 ]
[ 163266-02-2 ]

Yield	Reaction Conditions	Operation in experiment
64%		1F-a 1-(2-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione This intermediate was prepared from commercially available 2- methylacetophenone. The product obtained was a liquid which was isolated from the reaction mixture by extraction with a suitable solvent like Ethyl acetate. The evaporation of the solvent gave the diketo product in 64% yield which was used as such for the next step. IR (KBr) cm-1 at 1147 (aliphatic C=O), 1199 (CF3), 1458 (C-H) 1608 (aromatic C=O)

Reference： [1]Patent: US2001/47023,2001,A1

6
[ 100-63-0 ]
[ 163266-02-2 ]
5-(2-methylphenyl)-1-phenyl-3-trifluoromethylpyrazole [ No CAS ]

Reference： [1]International Journal of Chemical Kinetics,2008,vol. 40,p. 370 - 383

7
[RuCl₂(As(C₆H₅)3)2]2 [ No CAS ]
[ 163266-02-2 ]
[RuCl(As(C₆H₅)3)2(C₁₁H₈O₂F₃)]2 [ No CAS ]

Reference： [1]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1995,vol. 34,p. 490 - 492

8
ruthenium(II) bis(triphenylphosphine) dichloride [ No CAS ]
[ 163266-02-2 ]
[RuCl(P(C₆H₅)3)2(C₁₁H₈O₂F₃)]2 [ No CAS ]

Reference： [1]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1995,vol. 34,p. 490 - 492

9
[ 163266-02-2 ]
2-fluoro-1-(o-tolyl)-2-(2-(p-tolyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2015,vol. 357,p. 1277 - 1282

10
[ 163266-02-2 ]
2,4,4,4-tetrafluoro-3,3-dihydroxy-1-o-tolylbutan-1-one [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2015,vol. 357,p. 1277 - 1282

11
[ 163266-02-2 ]
[ 703-42-4 ]

Reference： [1]Organic and Biomolecular Chemistry,2016,vol. 14,p. 1531 - 1535

12
[ 163266-02-2 ]
guanidine salt [ No CAS ]
4-(2-methylphenyl)-6-trifluoromethyl-2-aminopyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	With sodium methylate; In methanol; for 6h;Reflux;	General procedure: Compounds III were synthesized according to the method given in [16]. To the solution of sodiummethoxide (0.09 mol of Na + 10 mL of CH3OH), guanidine carbonate (0.08 mol) was added, and themixture was refluxed for 30 min. The appropriate compound II (0.01 mol) was added, then reacted for6 h. Acetic acid was added dropwise to the solution till pH = 4-5 at 0-5 C. The reaction solution wasfiltered, and the filter cake was washed with water (15 mL 2). The crude product was recrystallized from methanol to give pure compound III-1 to III-22. The nuclear magnetic resonance (NMR), infrared(IR), and mass spectrum (MS) data were as follows:

Reference： [1]Molecules,2016,vol. 21

13
[ 163266-02-2 ]
[ 41441-74-1 ]

Reference： [1]Advanced Synthesis and Catalysis,2017,vol. 359,p. 402 - 409

14
[ 163266-02-2 ]
(Z)-3-rac-((1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl)-1-(o-tolyl)prop-2-en-1-one [ No CAS ]
(E)-3-rac-((1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl)-1-(o-tolyl)prop-2-en-1-one [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2017,vol. 359,p. 402 - 409

15
[ 407-38-5 ]
[ 577-16-2 ]
[ 163266-02-2 ]

Reference： [1]Advanced Synthesis and Catalysis,2017,vol. 359,p. 402 - 409

16
[ 6018-41-3 ]
[ 163266-02-2 ]
methyl 3-(2-methylbenzoyl)-4-(trifluoromethyl)benzoate [ No CAS ]

Reference： [1]Green Chemistry,2018,vol. 20,p. 1491 - 1498

17
[ 34547-26-7 ]
[ 163266-02-2 ]
1-(5-hydroxy-3-(o-tolyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl)-2-(2-methoxyphenyl)ethan-1-one [ No CAS ]