(E)-1-Pentene-1-boronic Acid Pinacol Ester

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Molecular Formula:

C11H21O2B

Molecular Weight:

196.09

CAS Number:

161395-96-6

Catalog Number:

161395-96-6

Product Information

Molecular Formula:

C11H21O2B

Molecular Weight:

196.09

Description

(E)-1-Pentene-1-boronic Acid Pinacol Ester (CAS# 161395-96-6) is a reagent in the BACE-1 inhibitory activity of acyl guanidines.

Synonyms

4,4,5,5-tetramethyl-2-[(E)-pent-1-enyl]-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-[(E)-pent-1-enyl]-1,3,2-dioxaborolane

IUPAC Name

4,4,5,5-tetramethyl-2-[(E)-pent-1-enyl]-1,3,2-dioxaborolane

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C=CCCC

InChI

InChI=1S/C11H21BO2/c1-6-7-8-9-12-13-10(2,3)11(4,5)14-12/h8-9H,6-7H2,1-5H3/b9-8+

InChI Key

IMIHEZMTQOARIK-CMDGGOBGSA-N

Boiling Point

110-111 °C / 28 mmHg

Flash Point

179.6 °F

Purity

97 %

Density

0.884 g/mL at 25 °C

Appearance

Liquid

Refractive Index

n20/D 1.441

LogP

2.97410

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

196.1634601 g/mol

Monoisotopic Mass

196.1634601 g/mol

Topological Polar Surface Area

18.5Å²

Heavy Atom Count

Formal Charge

Complexity

205

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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This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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(E)-1-Pentene-1-boronic Acid Pinacol Ester

Product Information

Computed Properties

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