Isatin-5-sulfonic acid sodium salt dihydrate - CAS 207399-16-4

Catalog:	BB016251
Product Name:	Isatin-5-sulfonic acid sodium salt dihydrate
CAS:	207399-16-4
Synonyms:	sodium;2,3-dioxo-1H-indole-5-sulfonate;dihydrate

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Computed Properties

IUPAC Name:	sodium;2,3-dioxo-1H-indole-5-sulfonate;dihydrate
Description:	Isatin-5-sulfonic Acid Sodium Salt Dihydrate can be used to treat cancer.
Molecular Weight:	285.21
Molecular Formula:	C8H4NNaO5S · 2H2O
Canonical SMILES:	C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=O)N2.O.O.[Na+]
InChI:	InChI=1S/C8H5NO5S.Na.2H2O/c10-7-5-3-4(15(12,13)14)1-2-6(5)9-8(7)11;;;/h1-3H,(H,9,10,11)(H,12,13,14);;2*1H2/q;+1;;/p-1
InChI Key:	QOAFLTFHMZZJFP-UHFFFAOYSA-M
Melting Point:	≥300 °C (lit.)
Purity:	95 %
LogP:	0.81570

Publication Number	Title	Priority Date
CA-2852723-A1	Derivatives of 1-phenyl-2-pyridinyl alkyl alcohols as phosphodiesterase inhibitors	20111021
EP-2768822-A2	Derivatives of 1-phenyl-2-pyridinyl alkyl alcohols as phosphodiesterase inhibitors	20111021
EP-2768822-B1	Derivatives of 1-phenyl-2-pyridinyl alkyl alcohols as phosphodiesterase inhibitors	20111021
KR-20140078719-A	Derivatives of 1-phenyl-2-pyridinyl alkyl alcohols as phosphodiesterase inhibitors	20111021
RU-2617401-C2	Derivatives of 1-phenyl-2-pyridinyl alkyl alcohols as inhibitors	20111021

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Related Functional Groups

Indoles

[116952-58-0]
2-Ethoxycarbonyl-5-methoxytryptamine
[2170450-99-2]
4-Methyl-1-(phenylsulfonyl)-1H-indole-2-carbonitrile
[37033-95-7]
Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate
[84639-06-5]
Ethyl 7-(benzyloxy)-1H-indole-2-carboxylate
[20538-12-9]
Ethyl 7-methoxy-1H-indole-2-carboxylate
[6960-46-9]
Ethyl 7-nitroindole-2-carboxylate

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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:	415
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	4
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	284.99191705
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	284.99191705
Rotatable Bond Count:	1
Topological Polar Surface Area:	114 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0