5-Aminoindolin-2-one - CAS 20876-36-2

Catalog:	BB016370
Product Name:	5-Aminoindolin-2-one
CAS:	20876-36-2
Synonyms:	5-amino-1,3-dihydroindol-2-one; 5-amino-1,3-dihydroindol-2-one

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Computed Properties

IUPAC Name:	5-amino-1,3-dihydroindol-2-one
Description:	5-Aminoindolin-2-one (CAS# 20876-36-2) is useful in the synthesis of anticancer drugs, Cyclin dependent kinase inhibitors and spleen tyrosine kinase (Syk) inhibitors.
Molecular Weight:	148.16
Molecular Formula:	C8H8N2O
Canonical SMILES:	C1C2=C(C=CC(=C2)N)NC1=O
InChI:	InChI=1S/C8H8N2O/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4,9H2,(H,10,11)
InChI Key:	JPUYXUBUJJDJNL-UHFFFAOYSA-N
Boiling Point:	416.8 °C at 760 mmHg
Density:	1.307 g/cm³
MDL:	MFCD02179603
LogP:	1.48260

Publication Number	Title	Priority Date
CN-111848585-A	2, 4-disubstituted quinazoline derivative, preparation method thereof and application thereof in antitumor drugs	20200805
CN-111675647-A	2-indolone PAK1 inhibitor and application thereof in antitumor drugs	20200626
WO-2021057818-A1	Fxia inhibitors and preparation method therefor and pharmaceutical use thereof	20190927
WO-2020181232-A1	Heterocyclic compounds for medical treatment	20190306
CN-111285872-A	Indole-2-ketone derivative and preparation method and application thereof	20181206

PMID	Publication Date	Title	Journal
19433356	20090615	Differences in CYP3A4 catalyzed bioactivation of 5-aminooxindole and 5-aminobenzsultam scaffolds in proline-rich tyrosine kinase 2 (PYK2) inhibitors: retrospective analysis by CYP3A4 molecular docking, quantum chemical calculations and glutathione adduct detection using linear ion trap/orbitrap mass spectrometry	Bioorganic & medicinal chemistry letters

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GHS Hazard Statement:	H302 (92.68%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501
Signal Word:	Warning

Complexity:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	148.063662883
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	148.063662883
Rotatable Bond Count:	0
Topological Polar Surface Area:	55.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5