3-Hydroxybenzisoxazole - CAS 21725-69-9

Catalog:	BB017108
Product Name:	3-Hydroxybenzisoxazole
CAS:	21725-69-9
Synonyms:	1,2-benzoxazol-3-one

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	1,2-benzoxazol-3-one
Description:	3-Hydroxybenzisoxazole (CAS# 21725-69-9) is a useful research chemical.
Molecular Weight:	135.12
Molecular Formula:	C7H5NO2
Canonical SMILES:	C1=CC=C2C(=C1)C(=O)NO2
InChI:	InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
InChI Key:	QLDQYRDCPNBPII-UHFFFAOYSA-N
Boiling Point:	299.867 °C at 760 mmHg
Melting Point:	140-142 °C
Purity:	95 %
Density:	1.379 g/cm³
Appearance:	White powder
MDL:	MFCD00125030
LogP:	1.53340

Publication Number	Title	Priority Date
WO-2021159015-A1	Nampt modulators	20200207
US-2021188897-A1	Neuroactive steroids and compositions and methods thereof	20191205
WO-2021113068-A1	Neuroactive steroids and compositions and methods thereof	20191205
JP-2021070688-A	Pharmaceutical composition for the prevention and / or treatment of deafness	20191024
CN-111410678-A	Steroid compound, use and preparation method thereof	20190108

PMID	Publication Date	Title	Journal
22519818	20120601	Benzisoxazole analogs as glycogen synthase activators, a patent evaluation (WO2011057956)	Expert opinion on therapeutic patents
20648222	20100527	The Therapeutic Potential of D-Amino Acid Oxidase (DAAO) Inhibitors	The open medicinal chemistry journal
19496595	20090702	Synthesis of the isoxazolo[4,3,2-de]phenanthridinone moiety of the parnafungins	Organic letters
19101153	20090115	Discovery and structure-activity relationships of a novel series of benzopyran-based K(ATP) openers for urge urinary incontinence	Bioorganic & medicinal chemistry
18507366	20080626	Synthesis and biological evaluation of D-amino acid oxidase inhibitors	Journal of medicinal chemistry

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Related Functional Groups

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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:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	135.032028402
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	135.032028402
Rotatable Bond Count:	0
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1