N-Boc-pyrrole-2-boronic acid MIDA ester

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Product Information

Molecular Formula:
C14H19BN2O6
Molecular Weight:
322.12
Description
Suzuki Cross-Coupling with MIDA Boronates
N-Boc-pyrrole-2-boronic acid MIDA ester can be used:• As a starting material for the synthesis of marine natural product pentabromopseudilin.• To prepare 5,5'-(3,4-dihexylthiophene-2,5-diyl)bis(1H-pyrrole-2-carbaldehyde), a key intermediate for the synthesis of thiophene based novel macrocycles.• As a substrate in the palladium-catalyzed one-pot meta arylation of bromo substituted 2-phenylpyridine.
Synonyms
1-(tert-Butoxycarbonyl)pyrrole-2-boronic acid MIDA ester
IUPAC Name
tert-butyl 2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)pyrrole-1-carboxylate
Canonical SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CN2C(=O)OC(C)(C)C
InChI
InChI=1S/C14H19BN2O6/c1-14(2,3)21-13(20)17-7-5-6-10(17)15-22-11(18)8-16(4)9-12(19)23-15/h5-7H,8-9H2,1-4H3
InChI Key
HASMDYSWFBSATG-UHFFFAOYSA-N
Melting Point
166-171 °C
Flash Point
Not applicable
Purity
95%

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
3
Exact Mass
322.1336165 g/mol
Monoisotopic Mass
322.1336165 g/mol
Topological Polar Surface Area
87.1Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
472
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
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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