5-Methoxyisatin - CAS 39755-95-8

Catalog:	BB024122
Product Name:	5-Methoxyisatin
CAS:	39755-95-8
Synonyms:	5-methoxy-1H-indole-2,3-dione; 5-methoxy-1H-indole-2,3-dione

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Computed Properties

IUPAC Name:	5-methoxy-1H-indole-2,3-dione
Description:	5-Methoxyisatin (CAS# 39755-95-8) is used in the synthetic preparation and in the anticancer activity of carboxyethenyl isatin derivatives. 5-Methoxyisatin is also used in the 3D-QSAR analysis of anti-cancer agents by CoMFA and CoMSIA methods.
Molecular Weight:	177.16
Molecular Formula:	C9H7NO3
Canonical SMILES:	COC1=CC2=C(C=C1)NC(=O)C2=O
InChI:	InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
InChI Key:	DMHGXMPXHPOXBF-UHFFFAOYSA-N
Density:	1.346 g/cm³
MDL:	MFCD00169023
LogP:	0.96800

Publication Number	Title	Priority Date
CN-112480126-A	Preparation and application of 5-alkyl quinazoline derivative	20201211
CN-112239431-A	Method for preparing 2-benzothiazole substituted aniline compound by catalysis of copper compound	20201112
CN-111777619-A	2-oxo spiro [ indoline-3, 4' -pyran ] ketone compound and synthesis method and application thereof	20200814
CN-111303188-A	Novel oxoindole spiro-compound and preparation method thereof	20200408
CN-111303188-B	Oxoindole spiro-compound and preparation method thereof	20200408

PMID	Publication Date	Title	Journal
21838297	20110928	Chemical synthesis, in vitro acetohydroxyacid synthase (AHAS) inhibition, herbicidal activity, and computational studies of isatin derivatives	Journal of agricultural and food chemistry
20056518	20100301	QSAR study of isatin analogues as in vitro anti-cancer agents	European journal of medicinal chemistry
17378546	20070419	Selective inhibition of carboxylesterases by isatins, indole-2,3-diones	Journal of medicinal chemistry
17088067	20070115	In vitro cytotoxicity evaluation of some substituted isatin derivatives	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:	251
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.042593085
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	177.042593085
Rotatable Bond Count:	1
Topological Polar Surface Area:	55.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6