5-Methyl-1,3-benzoxazol-2(3H)-one - CAS 22876-15-9

Catalog:	BB017784
Product Name:	5-Methyl-1,3-benzoxazol-2(3H)-one
CAS:	22876-15-9
Synonyms:	5-methyl-3H-1,3-benzoxazol-2-one; 5-methyl-3H-1,3-benzoxazol-2-one

Technical Data

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Computed Properties

IUPAC Name:	5-methyl-3H-1,3-benzoxazol-2-one
Description:	5-Methyl-1,3-benzoxazol-2(3H)-one (CAS# 22876-15-9) is a useful research chemical.
Molecular Weight:	149.15
Molecular Formula:	C8H7NO2
Canonical SMILES:	CC1=CC2=C(C=C1)OC(=O)N2
InChI:	InChI=1S/C8H7NO2/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)
InChI Key:	GBLBFWAKNXWFFS-UHFFFAOYSA-N
Purity:	95 %
Density:	1.259 g/cm³
MDL:	MFCD02090048
LogP:	1.42950

Publication Number	Title	Priority Date
WO-2021101854-A1	Compounds and methods of preparing compounds s1p1 modulators	20191119
WO-2021002986-A2	Bax inhibitors and uses thereof	20190531
WO-2020065613-A1	Monoacylglycerol lipase modulators	20180928
CN-110878055-A	Method for preparing carbonyl heterocyclic compound	20180906
CN-110878055-B	Method for preparing carbonyl heterocyclic compound	20180906

PMID	Publication Date	Title	Journal
22588631	20120701	Synthesis and biological activities of some 1,3-benzoxazol-2(3H)-one derivatives as anti-quorum sensing agents	Arzneimittel-Forschung
18807580	20080101	Synthesis and evaluation of analgesic, anti-inflammatory and antioxidant activities of new 6-acyl-3-alkyl-5-methyl-2(3H)-benzoxazolones	Arzneimittel-Forschung
17587585	20070901	1-Acylthiosemicarbazides, 1,2,4-triazole-5(4H)-thiones, 1,3,4-thiadiazoles and hydrazones containing 5-methyl-2-benzoxazolinones: synthesis, analgesic-anti-inflammatory and antimicrobial activities	Bioorganic & 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:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	149.047678466
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	149.047678466
Rotatable Bond Count:	0
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5