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1-(p-Toluenesulfonyl)pyrrole-2-boronic acid MIDA ester

1-(p-Toluenesulfonyl)pyrrole-2-boronic acid MIDA ester

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Molecular Formula:

C16H17BN2O6S

Molecular Weight:

376.19

CAS Number:

1311484-50-0

Catalog Number:

1311484-50-0

Product Information

Molecular Formula:

C16H17BN2O6S

Molecular Weight:

376.19

Description

MIDA boronate involved in regioselective cross-coupling for synthesis of highly substituted biaryl scaffoldsReactant for:Synthesis of atropisomerically defined, highly substituted biaryl scaffolds through catalytic enantioselective bromination and regioselective cross-couplingMIDA boronates as stable boronic acid surrogates for classically challenging cross-couplings.Suzuki Cross-Coupling with MIDA Boronates

Synonyms

6-methyl-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione; 1257651-10-7; 4H-1,3,6,2-Dioxazaborocine-4,8(5H)-dione, dihydro-6-methyl-2-[1-[(4-methylphenyl)sulfonyl]-1H-pyrrol-2-yl]-; 6-Methyl-2-[1-(4-methylbenzene-1-sulfonyl)-1H-pyrrol-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione

IUPAC Name

6-methyl-2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,3,6,2-dioxazaborocane-4,8-dione

Canonical SMILES

B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CN2S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C16H17BN2O6S/c1-12-5-7-13(8-6-12)26(22,23)19-9-3-4-14(19)17-24-15(20)10-18(2)11-16(21)25-17/h3-9H,10-11H2,1-2H3

InChI Key

HLSJWIMKWDEIJR-UHFFFAOYSA-N

Melting Point

216-220 °C

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

376.0900376 g/mol

Monoisotopic Mass

376.0900376 g/mol

Topological Polar Surface Area

103Å²

Heavy Atom Count

Formal Charge

Complexity

624

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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1-(p-Toluenesulfonyl)pyrrole-2-boronic acid MIDA ester

Product Information

Computed Properties

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