Stattic

HCID 2779853CAS 19983-44-9

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: ZRRGOUHITGRLBA-UHFFFAOYSA-N
Summenformel: C8H5NO4S
Durchschnittliche Molmasse: 211,2 g/mol
Monoisotopische Masse: 210,99392864

Überblick

Stattic is a member of the class of 1-benzothiophenes that is 1-benzothiophene-1,1-dioxide substituted at position 6 by a nitro group. Used as a radiosensitising agent for esophageal squamous cell carcinoma. It has a role as a radiosensitizing agent, an antineoplastic agent and a STAT3 inhibitor. It is a C-nitro compound, a sulfone and a member of 1-benzothiophenes.

Namen und Bezeichner

Bevorzugter Name: Stattic
IUPAC: 6-nitro-1-benzothiophene 1,1-dioxide
Englischer Name: Stattic
Summenformel: C8H5NO4S
Molmasse: 211.19

Namen und Synonyme

Stattic19983-44-9CHEBI:86989RefChem:1853806-Nitrobenzo[b]thiophene 1,1-dioxide6-nitro-1-benzothiophene 1,1-dioxideBenzo[b]thiophene, 6-nitro-, 1,1-dioxide6-nitro-16-Nitrobenzo[b]thiophene-1,1-dioxideC8H5NO4SMFCD001737991,1-DIOXIDE-6-NITRO-BENZO[B]THIOPHENE

Weitere Namen anzeigen

CS-1523AKOS 100115-Methyl-PGF2αBUTTPARK 97\04-73STAT3 Inhibitor VStattic USP/EP/BPStattic, 10 mM in DMSOStattic, STAT3 inhibitorStat3 inhibitor V, stattic

CHEMBL1337170Maybridge1_0051486-nitro-1lambda6-benzothiophene-1,1-dioneHMS556B22DTXSID70381575HMS3263A18CCG-222352CS-5879

Datenbank-Bezeichner

CAS: 19983-44-9
PubChem CID: 2779853
DTXSID: DTXSID70381575
ChEMBL: CHEMBL1337170
ChEBI: CHEBI:86989
EC Number: 633-746-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 88,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 375

Physikochemische Eigenschaften

Schmelzpunkt: 187 · 187-188 °C
Siedepunkt: 461.1 · 461.1±45.0 °C(Predicted)
Dichte: 1.621 · 1.621±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: 20 mg/mL · DMSO: >20mg/mL
Aggregatzustand: powder
Farbe: white to beige
Stabilität: 2 years · Stable for 2 years from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20° for up to 3 months.
InChI: InChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H
InChIKey: ZRRGOUHITGRLBA-UHFFFAOYSA-N
SMILES: C12=CC([N+]([O-])=O)=CC=C1C=CS2(=O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.