Octahydro-1H-indol

Octahydro-1H-indole

HCID 107275

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Grundinformationen

CAS: 4375-14-8
Standard-SMILES: C1CCC2NCCC2C1
InChIKey: PDELQDSYLBLPQO-UHFFFAOYSA-N
Summenformel: C8H15N
Durchschnittliche Molmasse: 125,21 g/mol
Monoisotopische Masse: 125,12044948

Namen und Bezeichner

Bevorzugter Name: Octahydro-1H-indole
IUPAC: 2,3,3a,4,5,6,7,7a-octahydro-1H-indole
Lokaler Name: Octahydro-1H-indol
Englischer Name: octahydro-1H-indole
Summenformel: C8H15N
Molmasse: 125.21

Namen und Synonyme

Octahydro-1H-indole4375-14-8EINECS 224-472-4DTXSID00871070RefChem:855818DTXCID00818743224-472-4Octahydroindole1H-Indole, octahydro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole7-Azabicyclo[4.3.0]nonaneMFCD00012080

Weitere Namen anzeigen

Perhydro-1H-indole1H-Imidazole-4-carboxaldehyde,7-methyl-octahydro-1H-indole, Mixture of diastereomers

PerhydroindolePerhydroindole,c&tIndoline, hexahydro-Octahydro-1H-indole #Perindopril Impurity 124SCHEMBL8090SCHEMBL8091SCHEMBL30511

Datenbank-Bezeichner

CAS: 4375-14-8
PubChem CID: 107275
DTXSID: DTXSID00871070
EC Number: 224-472-4
Nikkaji: J205.753K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 12 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 101

Physikochemische Eigenschaften

Schmelzpunkt: 143 °C · 143°C
Siedepunkt: 222.71 °C · 222.71°C (rough estimate)
Dichte: 0.9472 · 0.9472
Brechungsindex: 1.4748 · 1.4748 (estimate)
storage temp.: 2 · 2-8°C, protect from light
Aggregatzustand: solid
InChI: 1S/C8H15N/c1-2-4-8-7(3-1)5-6-9-8/h7-9H,1-6H2
InChIKey: PDELQDSYLBLPQO-UHFFFAOYSA-N
SMILES: C1CCC2NCCC2C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (50%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2933998090
risk_code: 36
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenOctahydro-1H-indole is used as a reactant in the preparation of substituted pyrrolopyrimidinamines, particularly piperidinylamino pyrrolopyrimidines, as selective Janus kinase inhibitors for the treatment of autoimmune diseases and organ transplant rejection.