6-Chloroacetyl-2-benzoxazolinone - CAS 54903-10-5

Catalog:	BB028850
Product Name:	6-Chloroacetyl-2-benzoxazolinone
CAS:	54903-10-5
Synonyms:	6-(2-chloroacetyl)-3H-1,3-benzoxazol-2-one

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Computed Properties

IUPAC Name:	6-(2-chloroacetyl)-3H-1,3-benzoxazol-2-one
Description:	6-Chloroacetyl-2-benzoxazolinone (CAS# 54903-10-5) is a useful research chemical.
Molecular Weight:	211.60
Molecular Formula:	C9H6ClNO3
Canonical SMILES:	C1=CC2=C(C=C1C(=O)CCl)OC(=O)N2
InChI:	InChI=1S/C9H6ClNO3/c10-4-7(12)5-1-2-6-8(3-5)14-9(13)11-6/h1-3H,4H2,(H,11,13)
InChI Key:	KOOWFDRPKXUCRF-UHFFFAOYSA-N
Density:	1.459 g/cm³
MDL:	MFCD01664322
LogP:	1.54260

Publication Number	Title	Priority Date
EP-3442973-A1	Novel compounds as autotaxin inhibitors and pharmaceutical compositions comprising the same	20170517
JP-2019518799-A	Novel compounds as autotaxin inhibitors and pharmaceutical compositions containing them	20170517
KR-101798840-B1	Novel Compounds as Autotaxin Inhibitors and Pharmaceutical Compositions Comprising the Same	20170517
US-2020172542-A1	Novel compounds as autotaxin inhibitors and pharmaceutical compositions comprising the same	20170517
WO-2018212534-A1	Novel compounds as autotaxin inhibitors and pharmaceutical compositions comprising the same	20170517

PMID	Publication Date	Title	Journal
21699076	20110601	Design, synthesis and biological evaluation of new 2-benzoxazolinone derivatives as potential cholinesterase inhibitors for therapy of alzheimer's disease	Die Pharmazie

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GHS Hazard Statement:	H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	269
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.0036207
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	211.0036207
Rotatable Bond Count:	2
Topological Polar Surface Area:	55.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5