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[ CAS No. 13089-11-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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Chemical Structure| 13089-11-7

Chemical Structure| 13089-11-7

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Quality Control of [ 13089-11-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13089-11-7 ]

SDS Specification

Alternatived Products of [ 13089-11-7 ]

Product Citations

Product Details of [ 13089-11-7 ]

CAS No. :	13089-11-7	MDL No. :	MFCD00114936
Formula :	C₄H₃F₃O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGLLQDIWQRQROJ-UHFFFAOYSA-N
M.W :	156.06	Pubchem ID :	2734931
Synonyms :

Calculated chemistry of [ 13089-11-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	23.02
TPSA :	43.37 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	7.66 mg/ml ; 0.0491 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	3.8 mg/ml ; 0.0243 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	26.1 mg/ml ; 0.167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Safety of [ 13089-11-7 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 13089-11-7 ]

* 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 [ 13089-11-7 ]

[ 13089-11-7 ] Synthesis Path-Downstream 1~4

1
[ 13089-11-7 ]
[ 13139-28-1 ]
2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-3,3,3-trifluoro-2-hydroxy-propionic acid methyl ester [ No CAS ]

Reference： [1]Journal of Fluorine Chemistry,1993,vol. 61,p. 163 - 170
[2]Tetrahedron Asymmetry,1994,vol. 5,p. 1051 - 1060

2
[ 13089-11-7 ]
[ 59-66-5 ]
C₈H₇F₃N₄O₅S₂ [ No CAS ]

Reference： [1]Russian Chemical Bulletin,2012,vol. 61,p. 2124 - 2128
Izv. Akad. Nauk, Ser. Khim.,2012,p. 2108 - 2111,4

3
[ 13089-11-7 ]
[ 2934-05-6 ]
(S)-3-hydroxy-5,7-diisopropyl-3-(trifluoromethyl)benzofuran-2(3H)-one [ No CAS ]
(R)-3-hydroxy-5,7-diisopropyl-3-(trifluoromethyl)benzofuran-2(3H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 3-((1R,2R)-2-(piperidin-1-yl)cyclohexylamino)-4-(4-(trifluoromethyl)phenylamino)cyclobut-3-ene-1,2-dione; In dichloromethane; at 20℃; for 90h;	General procedure: To a stirred solution of 21.07 mg of squaramide 11a (0.05 mmol, 10 mol%) in 4 mL of DCM were added first 0.056 mL of methyl 3,3,3-trifluoropyruvate (3, 0.55 mmol) and than the phenol 4 (0.5 mmol). The solution was stirred at room temperature until the reaction completion. Afterwards, the solution was concentrated under vacuum and the residue was purified by flash chromatography on silica gel to give the desired product 1.

Reference： [1]Tetrahedron Letters,2016,vol. 57,p. 750 - 753

4
[ 5221-62-5 ]
[ 13089-11-7 ]
methyl 2-hydroxy-2-[3-(prop-2-yn-1-yl)ureido]-3,3,3-trifluoropropionate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	In acetonitrile; at 20℃; for 2h;	General procedure: To a solution of 2 mmol of urea 2a in 20 mL of acetonitrile was added 2 mmol of methyl trifluoropyruvate 1. The reaction mixture was stirred for 2 h at 20 C, then 50 mL of water was added. The precipitate was filtered and recrystallized from 50% ethanol.

Reference： [1]Russian Journal of General Chemistry,2019,vol. 89,p. 153 - 156
Zh. Obshch. Khim.,2019,vol. 89,p. 143 - 147,5

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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Ester Cleavage ? Fischer Indole Synthesis ? Grignard Reaction ? Heat of Combustion ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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