3,5-Dimethylisoxazole-4-boronic Acid - CAS 16114-47-9

Catalog:	BB011706
Product Name:	3,5-Dimethylisoxazole-4-boronic Acid
CAS:	16114-47-9
Synonyms:	(3,5-dimethyl-4-isoxazolyl)boronic acid; (3,5-dimethyl-1,2-oxazol-4-yl)boronic acid

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Computed Properties

IUPAC Name:	(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid
Description:	3,5-Dimethylisoxazole-4-boronic Acid (CAS# 16114-47-9) is a useful research chemical.
Molecular Weight:	140.93
Molecular Formula:	C5H8NO3B
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
MDL:	MFCD02677945
LogP:	-1.02880

Publication Number	Title	Priority Date
CN-111559990-A	Micromolecular oxathiazine derivative and application thereof	20200529
CN-111559990-B	Micromolecular oxathiazine derivative and application thereof	20200529
CN-111499644-A	Imidazo [1,5-a ] quinazoline-5 (4H) -ketone derivative and preparation method and application thereof	20200424
CN-111499644-B	Imidazo [1,5-a ] quinazoline-5 (4H) -ketone derivative and preparation method and application thereof	20200424
WO-2021156787-A1	Heterocyclic compounds as dihydroorotate dehydrogenase inhibitors	20200204

PMID	Publication Date	Title	Journal
21936546	20111104	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	20111013	3,5-dimethylisoxazoles act as acetyl-lysine-mimetic bromodomain ligands	Journal of medicinal chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
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

Complexity:	122
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	141.0597233
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	141.0597233
Rotatable Bond Count:	1
Topological Polar Surface Area:	66.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0