Isatin - CAS 91-56-5

Catalog:	BB040240
Product Name:	Isatin
CAS:	91-56-5
Synonyms:	1H-indole-2,3-dione

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Computed Properties

QC Data

IUPAC Name:	1H-indole-2,3-dione
Description:	Isatin is an indole derivative used as an intermediate. It also acts as an endogenous MAO inhibitor with an IC50 value of 15 μM.
Molecular Weight:	147.13
Molecular Formula:	C8H5NO2
Canonical SMILES:	C1=CC=C2C(=C1)C(=O)C(=O)N2
InChI:	InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
InChI Key:	JXDYKVIHCLTXOP-UHFFFAOYSA-N
Boiling Point:	360.3 °C at 760 mmHg
Melting Point:	193-195 °C
Density:	1.367 g/cm³
Solubility:	1.527e+004 mg/L at 25 °C (est)
Appearance:	Orange-red powder or crystals
Storage:	Store at RT.
MDL:	MFCD00005718
LogP:	0.95940
Vapor Pressure:	0.0000111 [mmHg]

Publication Number	Title	Priority Date
US-10981868-B1	Single step regioselective cyclization and chlorination of hydroxyamino-N-(2-methylphenyl)acetamide to 5-chloro-7-methylindoline-2,3-dione	20200812
WO-2021123061-A1	Process for preparing a composition for dyeing the hair starting from a composition in powder form and an aqueous composition	20191220
WO-2021123325-A1	Composition comprising a natural dye, a dispersant, an oil and a fatty-phase thickener	20191220
WO-2021123329-A1	Hair dyeing composition comprising a direct dye, a scleroglucan gum and a non-ionic associative polymer	20191220
WO-2021123345-A1	Process for colouring keratin materials using a particular oily dispersion and at least two amine compounds that are different from each other	20191220

PMID	Publication Date	Title	Journal
30992202	20190615	Benzofuran-isatin hybrids tethered via different length alkyl linkers and their in vitro anti-mycobacterial activities	Bioorganic & medicinal chemistry
30926317	20190525	Rabbit dehydrogenase/reductase SDR family member 11 (DHRS11): Its identity with acetohexamide reductase with broad substrate specificity and inhibitor sensitivity, different from human DHRS11	Chemico-biological interactions
30690301	20190301	Benzofuran-isatin-imine hybrids tethered via different length alkyl linkers: Design, synthesis and in\xa0vitro evaluation of anti-tubercular and anti-bacterial activities as well as cytotoxicity	European journal of medicinal chemistry
30296686	20181105	Design, synthesis and anti-mycobacterial activity evaluation of benzofuran-isatin hybrids	European journal of medicinal chemistry
24341638	20140501	7-chloroquinoline-isatin conjugates: antimalarial, antitubercular, and cytotoxic evaluation	Chemical biology & drug design

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GHS Hazard Statement:	H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	147.032028402
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	147.032028402
Rotatable Bond Count:	0
Topological Polar Surface Area:	46.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8