Indol-3-ylmethylketon

3-Acetylindole

HCID 12802CAS 703-80-0

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Grundinformationen

Standard-SMILES: CC(=O)c1c[nH]c2ccccc12
InChIKey: VUIMBZIZZFSQEE-UHFFFAOYSA-N
Summenformel: C10H9NO
Durchschnittliche Molmasse: 159,18 g/mol
Monoisotopische Masse: 159,06841391

Überblick

3-Acetylindole is a member of indoles.

Namen und Bezeichner

Bevorzugter Name: 3-Acetylindole
IUPAC: 1-(1H-indol-3-yl)ethanone
Lokaler Name: Indol-3-ylmethylketon
Englischer Name: 3-Acetylindole
Summenformel: C10H9NO
Molmasse: 159.18

Namen und Synonyme

3-Acetylindole703-80-01-(1H-Indol-3-yl)ethanone3-Acetyl-1H-indoleEthanone, 1-(1H-indol-3-yl)-KETONE, INDOL-3-YL METHYLNSC-580840HAT270V6UDTXSID10220570NSC-47180RefChem:92826DTXCID40143061

Weitere Namen anzeigen

AI3-51299SBB003977NSC 47180NSC 5808401220_FLUKAA9750_SIGMABRN 0122579ZINC00335859

211-875-5Acetyl-3-indole1-(1H-indol-3-yl)ethan-1-one3-acetyl indole1-(1H-indol-3-yl)-ethanoneMFCD00005626Indol-3-yl methyl ketone3-Indolyl methyl ketone

Datenbank-Bezeichner

CAS: 703-80-0
PubChem CID: 12802
DTXSID: DTXSID10220570
ChEMBL: CHEMBL553944
ChEBI: CHEBI:231280
UNII: 0HAT270V6U
EC Number: 211-875-5
Nikkaji: J41.561H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 32,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 190

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 188 · 188-192 °C (lit.)
Siedepunkt: 284.68 °C · 284.68°C (rough estimate)
Dichte: 1.1202 · 1.1202 (rough estimate)
Brechungsindex: 1.607 · 1.6070 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO; Dichloromethane; Methanol;
Aggregatzustand: Powder
pka: 15.38 · 15.38±0.30(Predicted)
Farbe: Yellow to light brown
BRN: 122579 · 122579
InChI: 1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3
InChIKey: VUIMBZIZZFSQEE-UHFFFAOYSA-N
SMILES: CC(=O)c1c[nH]c2ccccc12
CAS Datenbank: 703 · 703-80-0(CAS DataBase Reference)
NIST chemische Informationen: 1 · Ethanone, 1-(1h-indol-3-yl)-(703-80-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationEthanone, 1-(1H-indol-3-yl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29339990
RTECS-Nr.: OB4520000
safety_code: 22-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for preparation of:• ;Indole derivatives as antitumor agents1• ;Endothelin-1 antagonists2• ;Oncrasin-1 derivatives as inhibitors of the C-terminal domain of RNA polymerase II with antitumor activities3• ;Inhibitors of hepatitis C NS3/4A serine protease4• ;Antibacterial agens against MDR Staphylococcus aureus strains5• ;Antimalarial agents6• ;Anti-bovine viral diarrhea virus (BVDV) agents7• ;HIV-1 integrase inhibitors8• ;Inhibitors of NF-κB transcription regulation related to TNF-α cytokine release9