[ CAS No. 1029716-44-6 ] 1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Cat. No.: A214768

2D 3D

Structure of 1029716-44-6 * Storage: Keep in dark place,Sealed in dry,Room Temperature

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* Storage: Keep in dark place,Sealed in dry,Room Temperature

* Shipping: Normal

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Quality Control of [ 1029716-44-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1029716-44-6 ]

Specification

Alternatived Products of [ 1029716-44-6 ]

Product Details of [ 1029716-44-6 ]

CAS No. :	1029716-44-6	MDL No. :	MFCD11857753
Formula :	C₁₃H₂₃BN₂O₃	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IZKVGEWCELXYRI-UHFFFAOYSA-N
M.W :	266.14	Pubchem ID :	46736798
Synonyms :

Calculated chemistry of [ 1029716-44-6 ] Expand+

Safety of [ 1029716-44-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1029716-44-6 ]

* 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 [ 1029716-44-6 ]

[ 1029716-44-6 ] Synthesis Path-Downstream 1~1

1
[ 1029716-44-6 ]
[ 1206800-24-9 ]
6-(1-(1-ethoxyethyl)-1H-pyrazol-4-yl)-5-(2-fluoro-4-nitrophenoxy)-1-methyl-1H-indazole [ No CAS ]

Reference： [1]Organic Process Research and Development,2015,vol. 19,p. 1411 - 1417
[2]Organic Process Research and Development,2016,vol. 20,p. 820 - 830
[3]Organic Process Research and Development,2019,vol. 23,p. 870 - 881

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Isomers

Technical Information

• Acyl Group Substitution • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Complex Metal Hydride Reductions • Ester Cleavage • Heat of Combustion • Nomenclature of Ethers • Preparation of Ethers • Reactions of Ethers • Reactions with Organometallic Reagents • Specialized Acylation Reagents-Carbodiimides and Related Reagents

Historical Records

Pharmaceutical Intermediates of
[ 1029716-44-6 ]

Ruxolitinib Related Intermediates

[ 1146629-77-7 ]

(4-(1H-Pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate

[ 269410-08-4 ]

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

[ 591769-05-0 ]

3-Cyclopentylacrylonitrile

[ 73183-34-3 ]

4,4,4',4',5,5,5',5'-Octamethyl-2,2'-bi(1,3,2-dioxaborolane)

[ 2075-45-8 ]

4-Bromo-1H-pyrazole

Baricitinib Related Intermediates

[ 91-00-9 ]

Diphenylmethanamine

[ 398489-26-4 ]

tert-Butyl 3-oxoazetidine-1-carboxylate

[ 941685-26-3 ]

4-Chloro-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine

[ 141699-55-0 ]

tert-Butyl 3-hydroxyazetidine-1-carboxylate

[ 18621-17-5 ]

1-Benzhydrylazetidin-3-ol

Related Functional Groups of
[ 1029716-44-6 ]

Organoboron

[ 1003846-21-6 ]

1-(Tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Similarity: 0.92

[ 1301198-65-1 ]

1-(Methoxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Similarity: 0.86

[ 1072944-26-3 ]

4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole

Similarity: 0.85

[ 847818-70-6 ]

1-Ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Similarity: 0.83

[ 847818-71-7 ]

1-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Similarity: 0.82

Ethers

[ 1301198-65-1 ]

1-(Methoxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Similarity: 0.86

[ 847818-71-7 ]

1-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Similarity: 0.82

[ 1000801-76-2 ]

1-(3-Methoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Similarity: 0.82

[ 847818-59-1 ]

(1-(2-Methoxyethyl)-1H-pyrazol-4-yl)boronic acid

Similarity: 0.64

[ 1052686-60-8 ]

2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

Similarity: 0.51

Related Parent Nucleus of
[ 1029716-44-6 ]

Pyrazoles

[ 1003846-21-6 ]

1-(Tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Similarity: 0.92

[ 1301198-65-1 ]

1-(Methoxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Similarity: 0.86

[ 1072944-26-3 ]

4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole

Similarity: 0.85

[ 847818-70-6 ]

1-Ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Similarity: 0.83

[ 847818-71-7 ]

1-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Similarity: 0.82

Ghs Precautionary Statements

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Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.77
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.47
TPSA :	45.51 Å²

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.95

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

Log S (ESOL) :	-2.6
Solubility :	0.67 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.95 mg/ml ; 0.00357 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.279 mg/ml ; 0.00105 mol/l
Class :	Soluble

[ CAS No. 1029716-44-6 ] 1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Quality Control of [ 1029716-44-6 ]

Related Doc. of [ 1029716-44-6 ]

Product Details of [ 1029716-44-6 ]

Calculated chemistry of [ 1029716-44-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1029716-44-6 ]

Application In Synthesis of [ 1029716-44-6 ]

[ 1029716-44-6 ] Synthesis Path-Downstream 1~1

Technical Information