5-Chlorindol

5-Chloroindole

HCID 87110CAS 17422-32-1

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Grundinformationen

Standard-SMILES: Clc1ccc2[nH]ccc2c1
InChIKey: MYTGFBZJLDLWQG-UHFFFAOYSA-N
Summenformel: C8H6ClN
Durchschnittliche Molmasse: 151,59 g/mol
Monoisotopische Masse: 151,01887687

Überblick

a positive allosteric modulator of the 5-HT3 receptor

Namen und Bezeichner

Bevorzugter Name: 5-Chloroindole
IUPAC: 5-chloro-1H-indole
Lokaler Name: 5-Chlorindol
Englischer Name: 5-Chloroindole
Summenformel: C8H6ClN
Molmasse: 151.59

Namen und Synonyme

5-Chloroindole17422-32-15-Chloro-1H-indole1H-Indole, 5-chloro-FMJ30GB9J6NSC-89562DTXSID10169793RefChem:534964DTXCID1092284241-448-9MFCD000056723fue

Weitere Namen anzeigen

oroindoLChloroIndole6-Chloroindole99%5-CHLOROINDOLE99%5-Chloroindole 98%5-Chloroindole >5-Chloroindole ,98%1H-Indole,5-chloro-

Indole, 5-chloro-NSC 89562CHEMBL555013BBL037749STK503692AKOS000266642AB00485CG-0504

Datenbank-Bezeichner

CAS: 17422-32-1
PubChem CID: 87110
DTXSID: DTXSID10169793
ChEMBL: CHEMBL555013
UNII: FMJ30GB9J6
EC Number: 241-448-9
Nikkaji: J283F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 15,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 126

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 69 · 69-71 °C (lit.)
Siedepunkt: 130 °C · 130 °C / 0.4mmHg
Dichte: 1.1976 · 1.1976 (rough estimate)
Brechungsindex: 1.5437 · 1.5437 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Soluble in alcohol.
Aggregatzustand: Crystalline Powder
pka: 16.09 · 16.09±0.30(Predicted)
Farbe: White to slightly grayish-green
BRN: 2651 · 2651
InChI: InChI=1S/C8H6ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
InChIKey: MYTGFBZJLDLWQG-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(Cl)C=C2)C=C1
CAS Datenbank: 17422 · 17422-32-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 12 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Sicherheitsdaten

F: 10
wgk: 3
ridadr: 2811
hs_code: 29339990
risk_code: 36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 22-24/25-36-26-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden5-Chloroindole is a halo-substituted indole used in the preparation of neurologically active compounds such as atypical antipsychotic agents. 5-Chloroindole has been shown to depress serotonin levels in the brainstem and telencephalon.