4-Tolyl-α-MIDA-boryl aldehyde

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Molecular Formula:

C14H16BNO5

Molecular Weight:

289.09

CAS Number:

1329422-56-1

Catalog Number:

1329422-56-1

Product Information

Molecular Formula:

C14H16BNO5

Molecular Weight:

289.09

Description

This boronic acid derivative is in a series of the first known stable α-boryl aldehyde species. Through the employment of the MIDA-protected boronic ester, this building block has been shown as a precursor to the synthesis of unnatural amino acids.

Synonyms

(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)(4-methylphenyl)acetaldehyde

IUPAC Name

2-(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)-2-(4-methylphenyl)acetaldehyde

Canonical SMILES

[B-]12([N+](CC(=O)O1)(CC(=O)O2)C)C(C=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C14H16BNO5/c1-10-3-5-11(6-4-10)12(9-17)15-16(2,7-13(18)20-15)8-14(19)21-15/h3-6,9,12H,7-8H2,1-2H3

InChI Key

WGXNZHJLDBSTCS-UHFFFAOYSA-N

Melting Point

135-142 °C

Flash Point

Not applicable

Storage

2-8°C

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

289.1121528 g/mol

Monoisotopic Mass

289.1121528 g/mol

Topological Polar Surface Area

69.7Å²

Heavy Atom Count

Formal Charge

Complexity

466

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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4-Tolyl-α-MIDA-boryl aldehyde

Product Information

Computed Properties

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