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3-(2-Propynylaminocarbonyl)phenylboronic acid pinacol ester

3-(2-Propynylaminocarbonyl)phenylboronic acid pinacol ester

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Molecular Formula:

C16H20BNO3

Molecular Weight:

285.15

Product Information

Molecular Formula:

C16H20BNO3

Molecular Weight:

285.15

Description

3-(2-Propynylaminocarbonyl)phenylboronic acid pinacol ester is a boronic acid derivative. With capabilities ranging from combating cancer pathology to mitigating diabetic complications and mitigating manifestations of inflammation, it is an important small molecule entity in the field of drug development.

Synonyms

N-(prop-2-yn-1-yl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; [3-(Prop-2-ynylamine-1-carbonyl)phenyl]boronic acid pinacol ester; N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; N-(prop-2-yn-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 3-(2-Propynylaminocarbonyl)phenylboronic acid pinacol ester

IUPAC Name

N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)NCC#C

InChI

InChI=1S/C16H20BNO3/c1-6-10-18-14(19)12-8-7-9-13(11-12)17-20-15(2,3)16(4,5)21-17/h1,7-9,11H,10H2,2-5H3,(H,18,19)

InChI Key

BJJVNRNPHMBKSF-UHFFFAOYSA-N

Melting Point

90-95 °C

Flash Point

Not applicable

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

285.1536237 g/mol

Monoisotopic Mass

285.1536237 g/mol

Topological Polar Surface Area

47.6Å²

Heavy Atom Count

Formal Charge

Complexity

436

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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3-(2-Propynylaminocarbonyl)phenylboronic acid pinacol ester

Product Information

Computed Properties

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