Azepan-4-one hydrochloride

HCID 22021728

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Grundinformationen

CAS: 50492-22-3
Standard-SMILES: Cl.O=C1CCCNCC1
InChIKey: WFTRLIZPJMFJER-UHFFFAOYSA-N
Summenformel: C6H12ClNO
Durchschnittliche Molmasse: 149,62 g/mol
Monoisotopische Masse: 149,06074168

Namen und Bezeichner

Bevorzugter Name: Azepan-4-one hydrochloride
IUPAC: azepan-4-one;hydrochloride
Englischer Name: 4-Perhydroazepinone hydrochloride
Summenformel: C6H12ClNO
Molmasse: 149.62

Namen und Synonyme

azepan-4-one hydrochlorideRefChem:560478685-678-150492-22-34-Perhydroazepinone hydrochlorideazepan-4-one;hydrochlorideHexahydro-4-azepinone HydrochlorideHexahydro-4H-azepin-4-one hydrochlorideMFCD021834874-Azepanone hydrochloride4-oxohomopiperidine.HCl4-Azepanone (hydrochloride)

Weitere Namen anzeigen

4-PerhydroazepinoneHClAzelastine Impurity 194-Perhydroazepinone hydro4-Azepanonehydrochloride,96%HEXAHYDRO-4H-AZEPIN-4-ONE HCLAzepan-4-one hydrochloride (1:1)PERHYDROAZEPIN-4-ONEHYDROCHLORIDE

4-Oxohomopiperidine hydrochloridehexahydro-azepin-4-on hydrochlorideHexahydro-4H-azepin-4-one Hydrochloric acidAzepan-4-one HCl4H-Azepin-4-one, hexahydro-, hydrochloride4-PERHYDROAZEPINONE HCL4-Perhydroazepinonehydrochloride4-Azepanone HCl

Datenbank-Bezeichner

CAS: 50492-22-3
PubChem CID: 22021728
DTXSID: DTXSID10621624
EC Number: 685-678-1

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 29,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 90,5

Physikochemische Eigenschaften

Schmelzpunkt: 176 · 176-181℃
Flammpunkt: 152 ° · 152°(306°F)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in DMSO, Ethanol, Methanol
Aggregatzustand: Solid
Farbe: White to Orange to Green
InChI: InChI=1S/C6H11NO.ClH/c8-6-2-1-4-7-5-3-6;/h7H,1-5H2;1H
InChIKey: WFTRLIZPJMFJER-UHFFFAOYSA-N
SMILES: C1(=O)CCNCCC1.Cl
CAS Datenbank: 50492 · 50492-22-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.