1-Methylisatin - CAS 2058-74-4

Catalog:	BB016083
Product Name:	1-Methylisatin
CAS:	2058-74-4
Synonyms:	1-methylindole-2,3-dione

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	1-methylindole-2,3-dione
Description:	An impurity of Ramosetron.Ramosetron is a serotonin 5-HT3 receptor antagonist for the treatment of nausea and vomiting.
Molecular Weight:	161.16
Molecular Formula:	C9H7NO2
Canonical SMILES:	CN1C2=CC=CC=C2C(=O)C1=O
InChI:	InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3
InChI Key:	VCYBVWFTGAZHGH-UHFFFAOYSA-N
Boiling Point:	294.3 °C at 760 mmHg
Purity:	> 95 %
Density:	1.314 g/cm³
MDL:	MFCD00005812
LogP:	0.91070

Publication Number	Title	Priority Date
WO-2021174745-A1	Method for preparing isoindigo compound by organic catalytic isatin self-condensation	20200304
CN-111187233-A	Polysubstituted benzothiazole and derivative and synthesis method thereof	20200118
DE-102019218788-A1	Multi-tonal hair coloring process in three steps	20191203
WO-2021110306-A1	Multi-tone hair dyeing method in three steps	20191203
US-2021024473-A1	Substituted dihydrobenzoxazinones, dihydroquinolones, and methods of their use and synthesis	20190703

PMID	Publication Date	Title	Journal
24636345	20140401	Discovery and structure optimization of a series of isatin derivatives as Mycobacterium tuberculosis chorismate mutase inhibitors	Chemical biology & drug design
22738253	20120901	Combination of N-methylisatin-β-thiosemicarbazone derivative (SCH16) with ribavirin and mycophenolic acid potentiates the antiviral activity of SCH16 against Japanese encephalitis virus in vitro	Letters in applied microbiology
21838297	20110928	Chemical synthesis, in vitro acetohydroxyacid synthase (AHAS) inhibition, herbicidal activity, and computational studies of isatin derivatives	Journal of agricultural and food chemistry
21754048	20110401	1',1''-Dimethyl-4'-(naphthalen-1-yl)-1,2,3,4-tetra-hydro-naphthalene-2-spiro-3'-pyrrolidine-2'-spiro-3''-indoline-1,2''-dione	Acta crystallographica. Section E, Structure reports online
21587964	20100623	1-(Morpholino-meth-yl)indoline-2,3-dione	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Indoles

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[365547-91-7]
Ethyl 2-amino-5-chloro-1H-indole-3-carboxylate
[467458-46-4]
Ethyl 3-formyl-1H-indole-5-carboxylate
[927181-98-4]
Ethyl 3-formyl-1H-indole-7-carboxylate
[37033-95-7]
Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate

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GHS Hazard Statement:	H301 (86.36%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	237
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	161.047678466
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	161.047678466
Rotatable Bond Count:	0
Topological Polar Surface Area:	37.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6