[ CAS No. 237069-82-8 ] {[proInfo.proName]}

Name: 237069-82-8|1-(2,4-Bis(trifluoromethyl)phenyl)ethanone|98%
Brand: Ambeed
SKU: A191759
Price: 18.0 USD
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Quality Control of [ 237069-82-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 237069-82-8 ]

SDS Specification

Alternatived Products of [ 237069-82-8 ]

Product Details of [ 237069-82-8 ]

CAS No. :	237069-82-8	MDL No. :	MFCD00042495
Formula :	C₁₀H₆F₆O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHLYNSLYUWMONA-UHFFFAOYSA-N
M.W :	256.14	Pubchem ID :	2736093
Synonyms :

Calculated chemistry of [ 237069-82-8 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.64
TPSA :	17.07 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	6.23
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	3.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0622 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.1 mg/ml ; 0.000392 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00792 mg/ml ; 0.0000309 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.78

Safety of [ 237069-82-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 237069-82-8 ]

* 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 [ 237069-82-8 ]
Downstream synthetic route of [ 237069-82-8 ]

[ 237069-82-8 ] Synthesis Path-Upstream 1~2

1
[ 61717-82-6 ]
[ 237069-82-8 ]

Reference： [1] Journal of the American Chemical Society, 2016, vol. 138, # 15, p. 5044 - 5051

2
[ 59664-42-5 ]
[ 237069-82-8 ]

Reference： [1] Journal of the American Chemical Society, 2016, vol. 138, # 15, p. 5044 - 5051

[ 237069-82-8 ] Synthesis Path-Downstream 1~46

1
[ 6457-49-4 ]
[ 237069-82-8 ]
[ 1422129-32-5 ]

Yield	Reaction Conditions	Operation in experiment
12.6 g	With titanium(IV)isopropoxide; In tetrahydrofuran; at 70℃;	To a solution of l-[2,4- bis (trifluoromethyl) phenyl] ethanone (10.0 g) and piperidin-4- ylmethanol (5.40 g) in THF (368 mL) was added titanium (IV) isopropoxide (34.6 mL) . The reaction mixture was stirred at70C overnight, and poured into ice-cooled saturated aqueous sodium hydrogen carbonate solution and the insoluble material was filtered through celite. The organic layer of the filtrate was separated, and the aqueous layer was extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure to give the title compound (12.6 g) .MS (ESI+) : [M+H]+ 354.2.

Reference： [1]Patent: WO2013/18929,2013,A1 .Location in patent: Paragraph 0470

2
[ 237069-82-8 ]
[ 1422129-33-6 ]

Reference： [1]Patent: WO2013/18929,2013,A1

3
[ 237069-82-8 ]
[ 1422129-34-7 ]

Reference： [1]Patent: WO2013/18929,2013,A1

4
[ 237069-82-8 ]
[ 1422127-60-3 ]

Reference： [1]Patent: WO2013/18929,2013,A1

5
[ 237069-82-8 ]
phenyl 3-O-benzyl-4,6-O-benzylidene-2-O-(2′,4′-bis-trifluoromethylphenacyl)-1-thio-α-D-mannopyranoside S-oxide [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 12300 - 12310
[2]Journal of Organic Chemistry,2015,vol. 80,p. 12300 - 12310

6
[ 237069-82-8 ]
methyl 4-O-[4,6-O-benzylidene-2-O-(2′,4′-bis-trifluoromethylphenacyl)-3-O-benzyl-β-D-mannopyranosyl]-(1→4)-2,3-O-isopropylidene-α-L-rhamanopyranoside [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 12300 - 12310
[2]Journal of Organic Chemistry,2015,vol. 80,p. 12300 - 12310

7
[ 237069-82-8 ]
2-[2′,4′-bis(trifluoromethyl)phenyl]propene [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 12300 - 12310

8
[ 237069-82-8 ]
1-(3-bromoprop-1-en-2-yl)-2,4-bis(trifluoromethyl)benzene [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 12300 - 12310

9
[ 237069-82-8 ]
1-adamantanyl 4,6-O-benzylidene-2-O-(2′,4′-bis-trifluoromethylphenacyl)-3-O-benzyl-β-D-mannopyranoside [ No CAS ]
C₄₀H₄₀F₆O₇ [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 12300 - 12310
[2]Journal of Organic Chemistry,2015,vol. 80,p. 12300 - 12310
[3]Journal of Organic Chemistry,2015,vol. 80,p. 12300 - 12310

10
[ 237069-82-8 ]
phenyl 3-O-benzyl-4,6-O-benzylidene-2-O-[2-(2′,4′-bistrifluoromethyl)phenylprop-2-en-1-yl]-1-thio-α-D-mannopyranoside [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 12300 - 12310

11
[ 237069-82-8 ]
phenyl 3-O-benzyl-4,6-O-benzylidene-2-O-(2′,4′-bis-trifluoromethylphenacyl)-1-thio-α-D-mannopyranoside [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 12300 - 12310

12
[ 917-64-6 ]
[ 237069-82-8 ]
2-[2',4'-bis(trifluoromethyl)phenyl]propan-2-ol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 12300 - 12310

13
[ 59664-42-5 ]
[ 237069-82-8 ]

Reference： [1]Journal of the American Chemical Society,2016,vol. 138,p. 5044 - 5051

14
(rac)-1-(2,4-bis(trifluoromethyl)phenyl)ethanol [ No CAS ]
[ 61717-82-6 ]
[ 237069-82-8 ]

Reference： [1]Journal of the American Chemical Society,2016,vol. 138,p. 5044 - 5051

15
[ 237069-82-8 ]
C₁₀H₆F₆O₃ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2016,vol. 138,p. 5044 - 5051

16
[ 237069-82-8 ]
N-(1-(1-(2,4-bis(trifluoromethyl)phenyl)ethyl)-1H-pyrazol-4-yl)-2-(pyridin-2-yl)thiazole-5-carboxamide [ No CAS ]