[ CAS No. 85013-98-5 ] {[proInfo.proName]}

Name: 85013-98-5|1-(4-(Trifluoromethoxy)phenyl)ethanone|98%
Brand: Ambeed
SKU: A421321
Price: 5.0 USD
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Quality Control of [ 85013-98-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 85013-98-5 ]

SDS Specification

Alternatived Products of [ 85013-98-5 ]

Product Details of [ 85013-98-5 ]

CAS No. :	85013-98-5	MDL No. :	MFCD00042404
Formula :	C₉H₇F₃O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOEXTBIPPMLEFX-UHFFFAOYSA-N
M.W :	204.15	Pubchem ID :	522821
Synonyms :

Calculated chemistry of [ 85013-98-5 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.32
TPSA :	26.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.168 mg/ml ; 0.000825 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.14 mg/ml ; 0.000684 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0879 mg/ml ; 0.000431 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Safety of [ 85013-98-5 ]

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 [ 85013-98-5 ]

* 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 [ 85013-98-5 ]
Downstream synthetic route of [ 85013-98-5 ]

[ 85013-98-5 ] Synthesis Path-Upstream 1~16

1
[ 1737-28-6 ]
[ 85013-98-5 ]

Reference： [1] Patent: WO2011/137024, 2011, A1, . Location in patent: Page/Page column 54-55

2
[ 103962-08-9 ]
[ 75-07-0 ]
[ 103962-05-6 ]
[ 85013-98-5 ]

Reference： [1] Patent: US4925863, 1990, A,
[2] Patent: EP174769, 1991, B1,

3
[ 99-93-4 ]
[ 85013-98-5 ]

Reference： [1] Journal of Organic Chemistry, 2007, vol. 72, # 18, p. 6905 - 6917

4
[ 456-55-3 ]
[ 75-36-5 ]
[ 85013-98-5 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1986, # 6, p. 885 - 890
[2] Bulletin de la Societe Chimique de France, 1986, # 6, p. 885 - 890
[3] Journal of the American Chemical Society, 1987, vol. 109, p. 3708

5
[ 98-86-2 ]
[ 220227-93-0 ]
[ 85013-98-5 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 31, p. 9645 - 9649[2] Angew. Chem., 2018, vol. 130, p. 9793 - 9797,5

6
[ 98-86-2 ]
[ 220227-93-0 ]
[ 85013-98-5 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6

7
[ 98-86-2 ]
[ 220227-93-0 ]
[ 85013-98-5 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13795 - 13799[2] Angew. Chem., 2018, vol. 130, # 42, p. 13991 - 13995,5

8
[ 917-54-4 ]
[ 330-12-1 ]
[ 85013-98-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 4, p. 1432 - 1435

9
[ 659-28-9 ]
[ 85013-98-5 ]

Reference： [1] Patent: WO2011/137024, 2011, A1,

10
[ 456-55-3 ]
[ 108-24-7 ]
[ 85013-98-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 13, p. 2668 - 2674

11
[ 456-55-3 ]
[ 75-36-5 ]
[ 34888-05-6 ]
[ 85013-98-5 ]

Reference： [1] Synthetic Communications, 2002, vol. 32, # 5, p. 799 - 801

12
[ 79619-25-3 ]
[ 187737-37-7 ]
[ 85013-98-5 ]

Reference： [1] Journal of Organic Chemistry, 1981, vol. 46, # 26, p. 5431 - 5434

13
[ 85013-98-5 ]
[ 103962-10-3 ]

Yield	Reaction Conditions	Operation in experiment
58%	With copper(ll) bromide In chloroform; ethyl acetate at 80℃; for 4 h;	To a preheated (80C) stirred solution of copper(II) bromide (17.2 g, 77.2 mmol) in EtOAc (20 mL) was added 4'-(trifluoromethoxy)acetophenone (HG, 8.7 g, 42.89 mmol) in chloroform (10 mL) and the reaction mixture was stirred at 80C for 4 h. The progress of the reaction was monitored by TLC. After completion of the reaction, the reaction mixture was filtered through celite. The filtrate was concentrated under reduced pressure to yield crude compound which was purified by silica gel column chromatography using 2-2.5percent DCM/hexane to afford compound HH (7 g, 58.0percent) as an off white solid. 1H NMR (400 MHz, CDC13): _ 8.05 (d, = 8.0 Hz, 2H), 7.32 (d, = 8.8 Hz, 2H), 4.41 (s, 2H).

Reference： [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 18, p. 7677 - 7702
[2] Patent: WO2018/165520, 2018, A1, . Location in patent: Page/Page column 223
[3] Patent: WO2013/131408, 2013, A1, . Location in patent: Page/Page column 128
[4] Journal of Medicinal Chemistry, 1996, vol. 39, # 1, p. 253 - 266
[5] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 4, p. 1432 - 1435
[6] European Journal of Medicinal Chemistry, 2012, vol. 57, p. 407 - 416
[7] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 7, p. 2031 - 2034

14
[ 98-86-2 ]
[ 220227-93-0 ]
[ 85013-98-5 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 31, p. 9645 - 9649[2] Angew. Chem., 2018, vol. 130, p. 9793 - 9797,5

15
[ 98-86-2 ]
[ 220227-93-0 ]
[ 85013-98-5 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6

16
[ 98-86-2 ]
[ 220227-93-0 ]
[ 85013-98-5 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13795 - 13799[2] Angew. Chem., 2018, vol. 130, # 42, p. 13991 - 13995,5

[ 85013-98-5 ] Synthesis Path-Downstream 1~88

1
[ 456-55-3 ]
[ 75-36-5 ]
[ 85013-98-5 ]

Reference： [1]Bulletin de la Societe Chimique de France,1986,p. 885 - 890
[2]Bulletin de la Societe Chimique de France,1986,p. 885 - 890
[3]Journal of the American Chemical Society,1987,vol. 109,p. 3708

2
[ 79619-25-3 ]
[ 187737-37-7 ]
[ 85013-98-5 ]

Reference： [1]Journal of Organic Chemistry,1981,vol. 46,p. 5431 - 5434

3
[ 108-91-8 ]
[ 85013-98-5 ]
Cyclohexyl-[1-(4-trifluoromethoxy-phenyl)-eth-(Z)-ylidene]-amine [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2006,p. 3326 - 3331

4
5-tert-butyl-2'-(trifluoromethoxy)biphenylyl-2-diazonium hexafluoroantimonate [ No CAS ]
[ 99-93-4 ]
[ 85013-98-5 ]

Reference： [1]Journal of Organic Chemistry,2007,vol. 72,p. 6905 - 6917

5
[ 85013-98-5 ]
[ 286959-83-9 ]