1-Phenylpyrrole-2-boronic acid pinacol ester

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Molecular Formula:

C16H20BNO2

Molecular Weight:

269.15

CAS Number:

1310403-85-0

Catalog Number:

1310403-85-0

Product Information

Molecular Formula:

C16H20BNO2

Molecular Weight:

269.15

Description

1-Phenylpyrrole-2-boronic acid pinacol ester is a pharmaceutical intermediate often used in biomedical research related to cancer therapy. It plays a crucial role in the chemical synthesis of certain anti-cancer drugs, particularly tyrosine kinase inhibitors.

Synonyms

1-Phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole

IUPAC Name

1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=CN2C3=CC=CC=C3

InChI

InChI=1S/C16H20BNO2/c1-15(2)16(3,4)20-17(19-15)14-11-8-12-18(14)13-9-6-5-7-10-13/h5-12H,1-4H3

InChI Key

VNVCVJBYXTXQRQ-UHFFFAOYSA-N

Melting Point

123-127 °C

Flash Point

Not applicable

Purity

95%

Storage

−20°C

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

269.1587090 g/mol

Monoisotopic Mass

269.1587090 g/mol

Topological Polar Surface Area

23.4Å²

Heavy Atom Count

Formal Charge

Complexity

336

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-Phenylpyrrole-2-boronic acid pinacol ester

Product Information

Computed Properties

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