4-bromo-5-methylisatin - CAS 147149-84-6

Catalog:	BB010169
Product Name:	4-bromo-5-methylisatin
CAS:	147149-84-6
Synonyms:	4-bromo-5-methyl-1H-indole-2,3-dione; 4-bromo-5-methyl-1H-indole-2,3-dione

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Computed Properties

IUPAC Name:	4-bromo-5-methyl-1H-indole-2,3-dione
Description:	Reagent used in the production of Nolatrexed Dihydrochloride.
Molecular Weight:	240.05
Molecular Formula:	C9H6BrNO2
Canonical SMILES:	CC1=C(C2=C(C=C1)NC(=O)C2=O)Br
InChI:	InChI=1S/C9H6BrNO2/c1-4-2-3-5-6(7(4)10)8(12)9(13)11-5/h2-3H,1H3,(H,11,12,13)
InChI Key:	DKAVQCARZCYRIS-UHFFFAOYSA-N
Purity:	95 %
Density:	1.714 g/cm³
LogP:	2.03030

Publication Number	Title	Priority Date
CN-111574426-A	Diamine monomer containing isoindigo structure and black polyimide synthesized from diamine monomer	20200527
CN-112074520-A	Tetracycloheteroaryl compounds	20180508
TW-202012415-A	Chemical compound	20180508
BR-112020021467-A2	TETRACYCLIC HETEROARYL COMPOUNDS	20180508
KR-20210006948-A	Tetracyclic heteroaryl compounds	20180508

PMID	Publication Date	Title	Journal
22496857	20120101	Modulation of GSK-3β activity in Venezuelan equine encephalitis virus infection	PloS one

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Related Functional Groups

Indolines

[2759-12-8]
Indolin-7-amine
[32372-82-0]
Isoindoline hydrochloride
N-(5-Methyl-4-(1-(2-methylbenzoyl)indolin-5-yl)thiazol-2-yl)-2-(3-(2-(piperidin-4-yl)ethoxy)phenyl)acetamide
[1176740-73-0]
5-(2,6-Dimethylphenyl)indoline
[261732-38-1]
N-Boc-5-bromoindoline
[1002309-19-4]
2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindolin-1-one

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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:	266
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	238.95819
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	238.95819
Rotatable Bond Count:	0
Topological Polar Surface Area:	46.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8