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2-(1-Phenyl-1H-1,2,3-triazol-4-yl)-boronic acid MIDA ester

2-(1-Phenyl-1H-1,2,3-triazol-4-yl)-boronic acid MIDA ester

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Molecular Formula:

C13H13BN4O4

Molecular Weight:

300.08

Product Information

Molecular Formula:

C13H13BN4O4

Molecular Weight:

300.08

Description

2-(1-Phenyl-1H-1,2,3-triazol-4-yl)-boronic acid MIDA ester is a chemical compound used widely in pharmaceutical studies. It aids in drug synthesis and development, specifically in creating molecules that target and treat various cancer types.

Synonyms

2-(1-Phenyl-1H-1,2,3-triazol-4-yl)-boronic acid MIDA ester; 2-(1-Phenyl-1H-1,2,3-triazol-4-yl)-boronic acid MIDA ester

IUPAC Name

6-methyl-2-(1-phenyltriazol-4-yl)-1,3,6,2-dioxazaborocane-4,8-dione

Canonical SMILES

B1(OC(=O)CN(CC(=O)O1)C)C2=CN(N=N2)C3=CC=CC=C3

InChI

InChI=1S/C13H13BN4O4/c1-17-8-12(19)21-14(22-13(20)9-17)11-7-18(16-15-11)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3

InChI Key

HTDHAOUYVRWZCP-UHFFFAOYSA-N

Melting Point

195 °C

Flash Point

Not applicable

Purity

97%

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

300.1029851 g/mol

Monoisotopic Mass

300.1029851 g/mol

Topological Polar Surface Area

86.6Å²

Heavy Atom Count

Formal Charge

Complexity

412

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

The molarity calculator equation

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

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The dilution calculator equation

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

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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Concentration _(final)

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2-(1-Phenyl-1H-1,2,3-triazol-4-yl)-boronic acid MIDA ester

Product Information

Computed Properties

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