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[1,2,5]Oxadiazolo[3,4-b]pyridin-6-ylboronic acid, pinacol ester

[1,2,5]Oxadiazolo[3,4-b]pyridin-6-ylboronic acid, pinacol ester

Inquiry

Molecular Formula:

C11H14BN3O3

Molecular Weight:

247.1

CAS Number:

1218790-54-5

Catalog Number:

1218790-54-5

Product Information

Molecular Formula:

C11H14BN3O3

Molecular Weight:

247.1

Description

[1,2,5]Oxadiazolo[3,4-b]pyridin-6-ylboronic acid, pinacol ester is a crucial component leveraged in the process of drug synthesis. It is instrumental in the discovery of novel therapeutic agents addressing a multitude of ailments such as cancer and neurodegenerative diseases.

Synonyms

1218790-54-5; 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyridine; [1,2,5]OXADIAZOLO[3,4-B]PYRIDIN-6-YLBORONICACID,PINACOLESTER; [1,2,5]Oxadiazolo[3,4-b]pyridin-6-ylboronicacidpinacolester; [1,2,5]Oxadiazolo[3,4-b]pyridine-6-boronicacid,pinacolester; CTK8B7056

IUPAC Name

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyridine

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=NON=C3N=C2

InChI

InChI=1S/C11H14BN3O3/c1-10(2)11(3,4)17-12(16-10)7-5-8-9(13-6-7)15-18-14-8/h5-6H,1-4H3

InChI Key

WWVCWPSNDSQGJQ-UHFFFAOYSA-N

Melting Point

91-95 °C

Flash Point

Not applicable

Purity

95%

Storage

2-8°C

Safety Information

Hazards

H315 - H319 - H335

Precautionary Statement

P302 + P352 - P305 + P351 + P338

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

247.1128215 g/mol

Monoisotopic Mass

247.1128215 g/mol

Topological Polar Surface Area

70.3Å²

Heavy Atom Count

Formal Charge

Complexity

324

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
US-2019327974-A1	Synergists for improved pesticides	2017-01-09
US-10266532-B2	Tricyclic modulators of TNF signaling	2015-04-17
US-2016304517-A1	Tricyclic modulators of tnf signaling	2015-04-17
US-2018179198-A1	Tricyclic modulators of tnf signaling	2015-04-17
US-9856253-B2	Tricyclic modulators of TNF signaling	2015-04-17

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The dilution calculator equation

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