2-Cyanophenylboronic Acid 1,3-Propanediol Ester

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Molecular Formula:

C10H10NO2B

Molecular Weight:

187.00

CAS Number:

172732-52-4

Catalog Number:

172732-52-4

Product Information

Molecular Formula:

C10H10NO2B

Molecular Weight:

187.00

Description

2-Cyanophenylboronic Acid 1,3-Propanediol Ester (CAS# 172732-52-4) is used in the synthesis of AMPA receptor antagonists in the treatment of neurological diseases causing dysfunction of glutamatergic neurotransmission. Also used in the small scale synthesis of Perampanel (P285520), an AMPA receptor antagonist.

Synonyms

2-(1,3,2-dioxaborinan-2-yl)benzonitrile; 2-(1,3,2-dioxaborinan-2-yl)benzonitrile

IUPAC Name

2-(1,3,2-dioxaborinan-2-yl)benzonitrile

Canonical SMILES

B1(OCCCO1)C2=CC=CC=C2C#N

InChI

InChI=1S/C10H10BNO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5H,3,6-7H2

InChI Key

REQZFVYFYAZUMG-UHFFFAOYSA-N

Boiling Point

372.4 °C at 760 mmHg

Melting Point

46-56 °C (lit.)

Purity

96 %

Density

1.13 g/cm³

LogP

0.69038

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

187.0804587 g/mol

Monoisotopic Mass

187.0804587 g/mol

Topological Polar Surface Area

42.2Å²

Heavy Atom Count

Formal Charge

Complexity

232

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

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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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2-Cyanophenylboronic Acid 1,3-Propanediol Ester

Product Information

Computed Properties

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