4-[4'-(3-Pentyloxy)phenyl]phenylboronic acid

Inquiry

Molecular Formula:

C17H21BO3

Molecular Weight:

284.16

CAS Number:

1072944-31-0

Catalog Number:

1072944-31-0

Product Information

Molecular Formula:

C17H21BO3

Molecular Weight:

284.16

Description

4-[4'-(3-Pentyloxy)phenyl]phenylboronic acid has a boronic acid moiety and has good efficacy in inhibiting proteasome activity, so it is used in drug development for breast cancer, lung cancer and prostate cancer.

Synonyms

[4-(4-pentan-3-yloxyphenyl)phenyl]boronicacid; 1072944-31-0; (4'-(Pentan-3-yloxy)-[1,1'-biphenyl]-4-yl)boronicacid; 4-[4'-(3-Pentyloxy)phenyl]phenylboronicacid; SCHEMBL2553059; CTK8E7536

IUPAC Name

[4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid

Canonical SMILES

B(C1=CC=C(C=C1)C2=CC=C(C=C2)OC(CC)CC)(O)O

InChI

InChI=1S/C17H21BO3/c1-3-16(4-2)21-17-11-7-14(8-12-17)13-5-9-15(10-6-13)18(19)20/h5-12,16,19-20H,3-4H2,1-2H3

InChI Key

BXIFXXIJBZDWRA-UHFFFAOYSA-N

Melting Point

110-121 °C

Purity

95%

Safety Information

Hazards

H315-H319-H335-H413

Precautionary Statement

P261-P305 + P351 + P338

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

284.1583747 g/mol

Monoisotopic Mass

284.1583747 g/mol

Topological Polar Surface Area

49.7Å²

Heavy Atom Count

Formal Charge

Complexity

278

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

Patents

Publication Number	Title	Priority Date
WO-2011127933-A1	Bi-functional complexes and methods for making and using such complexes	2010-04-16

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