[ CAS No. 119022-51-4 ] {[proInfo.proName]}

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2D 3D

Structure of 119022-51-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 119022-51-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 119022-51-4 ]

SDS Specification

Alternatived Products of [ 119022-51-4 ]

Product Details of [ 119022-51-4 ]

CAS No. :	119022-51-4	MDL No. :	MFCD00085094
Formula :	C₅H₅F₃N₂O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QEHXHKNBIGEWIH-UHFFFAOYSA-N
M.W :	166.10	Pubchem ID :	2724914
Synonyms :

Calculated chemistry of [ 119022-51-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.32
TPSA :	37.79 Å²

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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.94 mg/ml ; 0.0237 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	11.9 mg/ml ; 0.0718 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	4.34 mg/ml ; 0.0261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Safety of [ 119022-51-4 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P312-P305+P351+P338-P362-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 119022-51-4 ]

* 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 [ 119022-51-4 ]

[ 119022-51-4 ] Synthesis Path-Downstream 1~1

1
[ 22280-60-0 ]
[ 119022-51-4 ]
[ 1207090-79-6 ]

Yield	Reaction Conditions	Operation in experiment
		SYNTHESIS EXAMPLE 87-1Under argon atmosphere, 60percent sodium hydride (0.27 g) was added to DMF (20 mL), and then a DMF solution (10 mL) of (3-hydroxy-1-methyl-5-(trifluoromethyl)pyrazole (1.03 g) was added dropwise at room temperature over 30 minutes.Further, <strong>[22280-60-0]6-chloro-2-methyl-3-nitropyridine</strong> (1.07 g) was added, and the mixture stirred at room temperature for 16 hours.Water was added to the reaction mixture, which was then extracted with t-butylmethylether.The organic phase was washed sequentially with water and saturated brine and was dried over anhydrous sodium sulfate.After the solvent was distilled off, the crude product was purified with silica gel column chromatography (mixed solvent of cyclohexane and ethyl acetate) to obtain 2-methyl-6-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy}-3-nitropyridine (1.43 g).1H-NMR (DMSO-d6, delta ppm): 2.65 (3H, s), 3.92 (3H, s), 6.82 (1H, s), 7.16 (1H, d), 8.49 (1H, d).

Reference： [1]Patent: US2011/184188,2011,A1 .Location in patent: Page/Page column 99

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Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Chan-Lam Coupling Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • Grignard Reaction • 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 • 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

Historical Records

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[ 119022-51-4 ]

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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[ CAS No. 119022-51-4 ] {[proInfo.proName]}

Quality Control of [ 119022-51-4 ]

Related Doc. of [ 119022-51-4 ]

Product Details of [ 119022-51-4 ]

Calculated chemistry of [ 119022-51-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 119022-51-4 ]

Application In Synthesis of [ 119022-51-4 ]

[ 119022-51-4 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 119022-51-4 ]

Fluorinated Building Blocks

Amides

Trifluoromethyls

Related Parent Nucleus of [ 119022-51-4 ]

Pyrazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 119022-51-4 ]

Related Parent Nucleus of
[ 119022-51-4 ]