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[ CAS No. 13081-18-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

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2D 3D

Chemical Structure| 13081-18-0

Chemical Structure| 13081-18-0

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Quality Control of [ 13081-18-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13081-18-0 ]

SDS Specification

Alternatived Products of [ 13081-18-0 ]

Product Citations

Product Details of [ 13081-18-0 ]

CAS No. :	13081-18-0	MDL No. :	MFCD00114935
Formula :	C₅H₅F₃O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJHQVUNUOIEYSV-UHFFFAOYSA-N
M.W :	170.09	Pubchem ID :	2737239
Synonyms :

Calculated chemistry of [ 13081-18-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.83
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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.65 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	1.71 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	11.0 mg/ml ; 0.0644 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Safety of [ 13081-18-0 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P305+P351+P338	UN#:	3272
Hazard Statements:	H225-H302-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 13081-18-0 ]

* 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 [ 13081-18-0 ]

[ 13081-18-0 ] Synthesis Path-Downstream 1~3

1
[ 455-37-8 ]
[ 13081-18-0 ]
C₁₂H₉F₄NO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 98 A^-[10,ll-dichloro-4-oxo-3-(trifluoromethyl)-2,5,7-triazatricyclo[6.4.0.02'6]dodeca- l(12),6,8,10-tetraen-3-yl]-<strong>[455-37-8]3-fluorobenzamide</strong> (ABR 239440) To a stirred solution of <strong>[455-37-8]3-fluorobenzamide</strong> (500 mg, 3.59 mmol) in DMF (5 mL) was added pyridine (306 mu, 3.59 mmol) followed by ethyl 3,3,3-trifluoro-2-oxopropanoate (476 mu, 3.59 mmol) at room temperature under argon. The reaction mixture was stirred at room temperature for 1 h. Thionyl chloride (231 mu, 3.18 mmol) was added at 0C and the reaction mixture was then stirred at room temperature for 2.5 h. The reaction mixture was concentrated. The acyl intermediate that remained was dissolved in DMF (2 mL) under argon. 5,6-Dichloro-lH-l ,3- benzodiazol-2 -amine (545 mg, 2.70 mmol) and triethylamine (503 mu, 3.59 mmol) were added and the reaction mixture was stirred at room temperature for 16 h. The reaction mixture was diluted with water and extracted with EtOAc. The organic phase was washed with brine, dried ( a2S04), filtered and concentrated. The crude product was purified by silica chromatography, using 3% MeOH in DCM as eluent. Further purification was carried out by trituration in DCM/MeOH and then pentane to afford the title compound as an off-white solid (22 mg, 1%).

Reference： [1]Patent: WO2015/177367,2015,A1 .Location in patent: Page/Page column 129; 130

2
[ 5654-97-7 ]
[ 13081-18-0 ]
(Z)-ethyl 3,3,3-trifluoro-2-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3(2H)-ylidene)propanoate [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2017,vol. 359,p. 2557 - 2563

3
[ 526-47-6 ]
[ 13081-18-0 ]
C₁₅H₁₅F₄NO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71%	With diphenyl hydrogen phosphate; (2S)-2-[[[[3,5-bis(trifluoromethyl)phenyl]amino]oxomethyl]amino]-N-(diphenylmethyl)-N,3,3-trimethylbutyramide; In hexane; at 20℃; for 41.5h;Molecular sieve;	Organic urea catalyst (2S) -2-[[[[[3,5-bis (trifluoromethyl) phenyl] amino] oxomethyl] amino] -N- (diphenylmethyl) -N, 3,3-trimethylbutyramide (45mg, 0.08mmol), <strong>[526-47-6]2,3-dimethyl-5-fluoroindole</strong> (65.1mg, 0.4mmol), diphenyl phosphate (10.2mg, 0.04mmol) and molecular sieve (201.5 mg) was dissolved in n-hexane (16 mL), and then ethyl trifluoropyruvate (106 muL, 0.8 mmol) was added. The reaction was performed at room temperature for 41.5 hours. The reaction equation is as follows:The reaction solution was filtered with silica gel, rinsed with ether, and concentrated. 126 mg of liquid product was obtained by silica gel column chromatography. The calculated yield was 96%. The measured er value was 92: 8. Crystallize and concentrate the mother liquor to obtain 93 mg of liquid product. The calculated yield is 71%. The er value is 99: 1.

Reference： [1]Patent: CN110437126,2019,A .Location in patent: Paragraph 0094-0109

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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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