4-Azaindole

HCID 9226CAS 272-49-1

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Grundinformationen

Standard-SMILES: c1cnc2cc[nH]c2c1
InChIKey: XWIYUCRMWCHYJR-UHFFFAOYSA-N
Summenformel: C7H6N2
Durchschnittliche Molmasse: 118,14 g/mol
Monoisotopische Masse: 118,05309819

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 4-Azaindole
IUPAC: 1H-pyrrolo[3,2-b]pyridine
Englischer Name: 4-Azaindole
Summenformel: C7H6N2
Molmasse: 118.14

Namen und Synonyme

4-AZAINDOLERefChem:79964674-574-1272-49-11H-pyrrolo[3,2-b]pyridine1,4-DiazaindeneMFCD00971977PYRROLOPYRIDINE1H-Pyrrolo[3.2-b]pyridine1H-Pyrrolo(3,2-b)pyridinepyrrolo[3,2-b]pyridine4-Azaindole;4-Azaindole

Weitere Namen anzeigen

4-Azindole4-Aza-1H-indole4-Azaindole,97%o[3,2-b]pyridine4-AZAINDOLE, 98+%Pyrrolo Pyridine derivative1H-Pyrrolo[3,2-b]pyridine>

SCHEMBL125655-23-06-00303 (Beilstein Handbook Reference)AC-088PB185231H-pyrrolo[3,2-b]pyridine, AldrichCPRSY019307A-9485Q27454752

Datenbank-Bezeichner

CAS: 272-49-1
PubChem CID: 9226
DTXSID: DTXSID00181666
ChEMBL: CHEMBL5184883
EC Number: 674-574-1
Nikkaji: J2.252.650B、J72.955H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 103

Physikochemische Eigenschaften

Schmelzpunkt: 126 · 126-127°C
Siedepunkt: 273.8 · 273.8±13.0 °C(Predicted)
Dichte: 1.242 · 1.242±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: Solid
pka: 14.66 · 14.66±0.30(Predicted)
Farbe: Light orange to Yellow to Green
Wasserlöslichkeit: Soluble in methanol and chloroform. Slightly soluble in water.
InChI: InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H
InChIKey: XWIYUCRMWCHYJR-UHFFFAOYSA-N
SMILES: C12C=CNC1=CC=CN=2
CAS Datenbank: 272 · 272-49-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302+H312+H332 (20%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Sicherheitsdaten

hs_code: 29339980
risk_code: 41
hazard_code: Xi
safety_code: 26-39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1

Chemie und Industrie

Anwendungen

Verwenden4-Azaindole is used a reagent for the creation of complex molecules. When combined with a bisalkoxyalkyl spacer, they can be used to target melatonin MT 1 receptors over MT 2 receptors.