4-Bromoisatin - CAS 20780-72-7

Catalog:	BB016290
Product Name:	4-Bromoisatin
CAS:	20780-72-7
Synonyms:	4-bromo-1H-indole-2,3-dione; 4-bromo-1H-indole-2,3-dione

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Computed Properties

IUPAC Name:	4-bromo-1H-indole-2,3-dione
Description:	4-Bromoisatin (CAS# 20780-72-7) is a useful research chemical.
Molecular Weight:	226.03
Molecular Formula:	C8H4BrNO2
Canonical SMILES:	C1=CC2=C(C(=C1)Br)C(=O)C(=O)N2
InChI:	InChI=1S/C8H4BrNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)
InChI Key:	ITRAKBJPMLKWIW-UHFFFAOYSA-N
Density:	1.826 g/cm³
MDL:	MFCD03618555
LogP:	1.72190

Publication Number	Title	Priority Date
CN-111574426-A	Diamine monomer containing isoindigo structure and black polyimide synthesized from diamine monomer	20200527
WO-2021155320-A1	Compounds and uses thereof	20200129
US-2020299285-A1	Carboxylic acid, acyl sulfonamide and acyl sulfamide-derivatized bicyclic aza-heteroaromatics as selective mcl-1 inhibitors and as dual mcl-1/bcl-2 inhibitors	20190321
TW-202028422-A	Organic compound and organic electroluminescence device using the same	20190121
US-2020235311-A1	Compound for organic electroluminescence device using the same	20190121

PMID	Publication Date	Title	Journal
20056518	20100301	QSAR study of isatin analogues as in vitro anti-cancer agents	European journal of medicinal chemistry
21202670	20080530	2-Amino-4'-bromo-2',5-dioxo-4H,5H-pyrano[3,2-c]chromene-4-spiro-3'(2'H)-1'H-indole-3-carbonitrile N,N-dimethyl-formamide solvate	Acta crystallographica. Section E, Structure reports online
19707325	20070601	Biological targets for isatin and its analogues: Implications for therapy	Biologics : targets & therapy
17088067	20070115	In vitro cytotoxicity evaluation of some substituted isatin derivatives	Bioorganic & medicinal chemistry

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Related Functional Groups

Carbonyl Compounds

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[87-88-7]
Chloranilic acid
[1006443-01-1]
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[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid

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GHS Hazard Statement:	H302 (50%): 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:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.94254
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	224.94254
Rotatable Bond Count:	0
Topological Polar Surface Area:	46.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4