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[ CAS No. 13600-42-5 ] {[proInfo.proName]}

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

2D 3D

Chemical Structure| 13600-42-5

Chemical Structure| 13600-42-5

Structure of 13600-42-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13600-42-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13600-42-5 ]

SDS Specification

Alternatived Products of [ 13600-42-5 ]

Product Citations

Product Details of [ 13600-42-5 ]

CAS No. :	13600-42-5	MDL No. :	MFCD00084977
Formula :	C₇HCl₂F₃N₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WRXXBTBGBXYHSG-UHFFFAOYSA-N
M.W :	241.00	Pubchem ID :	2736726
Synonyms :

Calculated chemistry of [ 13600-42-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.97
TPSA :	36.68 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0465 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0357 mg/ml ; 0.000148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.014 mg/ml ; 0.0000581 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Safety of [ 13600-42-5 ]

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

Application In Synthesis of [ 13600-42-5 ]

* 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 [ 13600-42-5 ]
Downstream synthetic route of [ 13600-42-5 ]

[ 13600-42-5 ] Synthesis Path-Upstream 1~1

1
[ 13600-42-5 ]
[ 13600-43-6 ]

Yield	Reaction Conditions	Operation in experiment
95.22%	With palladium on activated carbon; hydrogen; triethylamine In tetrahydrofuran for 4 h;	10 wtpercent Pd/C, 100 g (988 mmol) Et3N, 100 g (415 mmol) 2,6-dichloro-3-cyano-4-trifluoromethylpyridine, 1 L THF were added to a 5 L reaction flask, and the reaction flask was replaced with hydrogen three times. The reaction was stirred for 4 hours, and the solid material in the reaction vessel was collected by filtration, and the filtered liquid was distilled under reduced pressure to give 68 g (395 mmol) of 3-cyano-4-trifluoromethylpyridine liquid, yield 95.22percent.

Reference： [1] Patent: CN108191749, 2018, A, . Location in patent: Paragraph 0029; 0052; 0056; 0072; 0078

[ 13600-42-5 ] Synthesis Path-Downstream 1~2

1
[ 877399-35-4 ]
[ 13600-42-5 ]
tert-butyl 3-[4-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridyl]pyrazol-1-yl]azetidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; at 85℃; for 1h;Sealed tube;	To a vial add 3-cyano-2,6-dichloro-4-(trifluoromethyl)pyridine (0.360 g, 1.49 mmol), 1,4-dioxane (7.5 ml), <strong>[877399-35-4]tert-butyl 3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)azetidine-1-carboxylate</strong> (0.727 g, 1.98 mmol), tetrakis(triphenylphosphine)palladium(0) (95 mg, 0.08 mmol), and 2M aqueous sodium carbonate (2.8 mL, 5.6 mmol, 2 mol/L). Seal the vessel and heat in a microwave reactor at 85 C. for 1 h. Dilute with saturated sodium bicarbonate and extract twice with EtOAc. Combine the extracts, dry over sodium sulfate, filter and evaporate. Purify the residue by silica gel chromatography using a gradient of 0 to 90% EtOAc/hexanes to give the title compound (0.609 g, 95%). ES/MS (m/z): 426, 428 (M-H).

Reference： [1]Patent: US2020/392118,2020,A1 .Location in patent: Paragraph 0152-0153

2
[ 877399-35-4 ]
[ 13600-42-5 ]
tert-butyl 3-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridyl]pyrazol-1-yl]azetidine-1-carboxylate [ No CAS ]

Reference： [1]Patent: US2020/392118,2020,A1

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Blaise Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Nomenclature of Ethers ? Petasis Reaction ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Preparation of Ethers ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Ethers ? Ritter Reaction ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Thorpe-Ziegler Reaction ? Ugi Reaction

Historical Records

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