4-[4'-(3-Pentyloxy)phenyl]phenylboronic acid
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
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
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
6
Exact Mass
284.1583747 g/mol
Monoisotopic Mass
284.1583747 g/mol
Topological Polar Surface Area
49.7Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
278
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
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 |
