3,5-Dimethylisoxazole-4-boronic Acid

Product Information

Molecular Formula:
C5H8NO3B
Molecular Weight:
140.93
Description
3,5-Dimethylisoxazole-4-boronic Acid (CAS# 16114-47-9) is a useful research chemical.
Synonyms
(3,5-dimethyl-4-isoxazolyl)boronic acid; (3,5-dimethyl-1,2-oxazol-4-yl)boronic acid
IUPAC Name
(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid
Canonical SMILES
B(C1=C(ON=C1C)C)(O)O
InChI
InChI=1S/C5H8BNO3/c1-3-5(6(8)9)4(2)10-7-3/h8-9H,1-2H3
InChI Key
DIIFZCPZIRQDIJ-UHFFFAOYSA-N
Boiling Point
334 °C at 760 mmHg
Melting Point
82-86 °C
Flash Point
Not applicable
Purity
≥ 95 %
Density
1.23 g/cm3
Storage
2-8 °C
LogP
-1.02880

Safety Information

Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
141.0597233 g/mol
Monoisotopic Mass
141.0597233 g/mol
Topological Polar Surface Area
66.5Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
122
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
CN-113929674-A Compound containing 1, 4-dihydroquinazoline structure and preparation method and application thereof 2021-11-22
CN-114014890-A Compound with RIP2 kinase inhibitory activity, pharmaceutical composition containing same, and application thereof 2021-03-12
WO-2021253098-A1 Amido compounds 2020-06-19
CN-111559990-A Micromolecular oxathiazine derivative and application thereof 2020-05-29
CN-111559990-B Micromolecular oxathiazine derivative and application thereof 2020-05-29
WO-2021238587-A1 Micromolecular oxathiazine derivative and use thereof 2020-05-29
WO-2021239743-A1 Il-17a modulators 2020-05-27
WO-2021239745-A1 Il-17a modulators 2020-05-27
WO-2021224864-A1 Non-lysosomal glucosylceramidase inhibitors and uses thereof 2020-05-07
CN-111499644-A Imidazo [1,5-a ] quinazoline-5 (4H) -ketone derivative and preparation method and application thereof 2020-04-24

Literatures

PMID Publication Date Title Journal
21936546 2011-11-04 Synthesis of functionalized cinnamaldehyde derivatives by an oxidative Heck reaction and their use as starting materials for preparation of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase inhibitors The Journal of organic chemistry
21851057 2011-10-13 3,5-dimethylisoxazoles act as acetyl-lysine-mimetic bromodomain ligands Journal of medicinal chemistry
4737 1976-04-29 Bifurcated hydrogen bonds and flip--flop conformation in a modified nucleic acid base, gc6 Ade Nature
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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