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

Product Information

Molecular Formula:
C13H23BN2O3
Molecular Weight:
266.14
Description
1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CAS# 1029716-44-6) is a useful research chemical.
Synonyms
1-(1-Ethoxyethyl)-1H-pyrazole-4-boronic Acid Pinacol Ester; 1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; AK-38163; 1-(1-Ethoxyethyl)pyrazole-4-boronic Acid Pinacol Ester; PubChem18870; SCHEMBL872483; 1H-Pyrazole, 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-; 2-[1-(1-Ethoxyethyl)-1H-pyrazole-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Name
1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(C)OCC
InChI
InChI=1S/C13H23BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h8-10H,7H2,1-6H3
InChI Key
IZKVGEWCELXYRI-UHFFFAOYSA-N
Boiling Point
353.3±22.0 °C (Predicted)
Flash Point
Not applicable
Purity
> 98 % (HPLC)
Density
1.060 g/cm3 (Predicted)
Storage
2-8 °C
LogP
1.73730

Safety Information

Hazards
H302
Precautionary Statement
P210, P235+P410, P240, P241, P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P405, P407, P413, P420, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
266.1801728 g/mol
Monoisotopic Mass
266.1801728 g/mol
Topological Polar Surface Area
45.5Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
309
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

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CN-114149437-A Pyrrolopyrimidine five-membered nitrogen heterocyclic derivative and preparation method and application thereof 2021-12-24
US-2021380563-A1 Processes of preparing a jak1 inhibitor 2020-06-02
US-2021107901-A1 Bicyclic amines as cdk2 inhibitors 2019-10-11
WO-2021072232-A1 Bicyclic amines as cdk2 inhibitors 2019-10-11
TW-202128684-A Bicyclic amines as cdk2 inhibitors 2019-10-11
KR-20210025503-A Organic electroluminescent materials and devices 2019-08-26
US-2021066622-A1 Organic electroluminescent materials and devices 2019-08-26
EP-3771715-A1 Crystalline forms of baricitinib 2019-08-02
EP-3771716-A1 Low hygroscopic amorphous form of baricitinib 2019-08-02
WO-2021012717-A1 Antitumor compound used as axl inhibitor and use thereof 2019-07-19
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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