4-Bromoisatoic Anhydride - CAS 76561-16-5

Catalog:	BB035614
Product Name:	4-Bromoisatoic Anhydride
CAS:	76561-16-5
Synonyms:	7-bromo-1H-3,1-benzoxazine-2,4-dione; 7-bromo-1H-3,1-benzoxazine-2,4-dione

Technical Data

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Computed Properties

IUPAC Name:	7-bromo-1H-3,1-benzoxazine-2,4-dione
Description:	4-Bromoisatoic anhydride is a useful research chemical.
Molecular Weight:	242.03
Molecular Formula:	C8H4BrNO3
Canonical SMILES:	C1=CC2=C(C=C1Br)NC(=O)OC2=O
InChI:	InChI=1S/C8H4BrNO3/c9-4-1-2-5-6(3-4)10-8(12)13-7(5)11/h1-3H,(H,10,12)
InChI Key:	PDGHWWQDMPEMKS-UHFFFAOYSA-N
Density:	1.826 g/cm³
LogP:	1.24380

Publication Number	Title	Priority Date
WO-2021207532-A1	Compounds and methods for modulating splicing	20200408
WO-2021105115-A1	Substituted aminoquinolones as dgkalpha inhibitors for immune activation	20191128
WO-2021105116-A1	Substituted aminoquinolones as dgkalpha inhibitors for immune activation	20191128
WO-2021105117-A1	Substituted aminoquinolones as dgkalpha inhibitors for immune activation	20191128
KR-20210039968-A	Bicyclic compound and use thereof	20191002

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	256
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	240.93746
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	240.93746
Rotatable Bond Count:	0
Topological Polar Surface Area:	55.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7