5-Methoxyisatin

HCID 38333CAS 39755-95-8

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Grundinformationen

Standard-SMILES: COc1ccc2c(c1)C(=O)C(=O)N2
InChIKey: DMHGXMPXHPOXBF-UHFFFAOYSA-N
Summenformel: C9H7NO3
Durchschnittliche Molmasse: 177,16 g/mol
Monoisotopische Masse: 177,04259308

Überblick

5-Methoxyisatin is a member of indoles. It has a role as an anticoronaviral agent.

Namen und Bezeichner

Bevorzugter Name: 5-Methoxyisatin
IUPAC: 5-methoxy-1H-indole-2,3-dione
Englischer Name: 5-Methoxyisatin
Summenformel: C9H7NO3
Molmasse: 177.16

Namen und Synonyme

5-Methoxyisatin39755-95-85-Methoxy-1H-indole-2,3-dione5-methoxyindoline-2,3-dione1H-Indole-2,3-dione, 5-methoxy-5-Methoxy-indole-2,3-dioneINDOLE-2,3-DIONE, 5-METHOXY-5-Methoxyindole-2,3-dioneC7GA9U9TN1NSC 88052BRN 0139520DTXSID00192838

Weitere Namen anzeigen

AKOS AU36-M1225-Methoxy-isotin5-Methoxyisatine5-Methoxyisatin>5-Methoxyisatin,98%5-methoxy-indole-3-dione5-METHOXY-2,3-INDOLINEDIONE5-methoxy-1h-indole-3-dione

NSC-88052ISATIN, 5-METHOXY-5-21-13-00116 (Beilstein Handbook Reference)RefChem:536733DTXCID401153291H-Indole-2,3-dione, 5-methoxy-(9CI)670-372-25-Methoxy-2,3-Dihydro-1H-Indole-2,3-Dione

Datenbank-Bezeichner

CAS: 39755-95-8
PubChem CID: 38333
DTXSID: DTXSID00192838
ChEMBL: CHEMBL222660
ChEBI: CHEBI:149863
UNII: C7GA9U9TN1
EC Number: 670-372-2
Nikkaji: J64.783G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 55,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 251

Physikochemische Eigenschaften

Schmelzpunkt: 201 · 201-203°C
Dichte: 1.346 · 1.346±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 9.73 · 9.73±0.20(Predicted)
Farbe: Orange to Amber to Dark red
Wasserlöslichkeit: Soluble in cold water.
InChI: InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
InChIKey: DMHGXMPXHPOXBF-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OC)C=C2)C(=O)C1=O
CAS Datenbank: 39755 · 39755-95-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 29339900
RTECS-Nr.: NL7938000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwenden5-Methoxyisatin is used for Pharmaceutical intermediates, a raw material used in chemical synthesis.

Darstellung · 1 Eintrag

synthetischeUsing water as solvent, 5-methoxyaniline reacted with chloral hydrate and hydroxylamine hydrochloride at 90 ℃ for 3.5h to obtain p-methoxyisonitrosoacetanilide in 95% yield. After hydrolysis, 5-methoxyisatin was obtained in 88% yield by cyclization at 92℃ with concentrated H2SO4 (75%).