1,4-Diazepan-5-one

HCID 2737264CAS 34376-54-0

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Grundinformationen

Standard-SMILES: O=C1CCNCCN1
InChIKey: QPPLBCQXWDBQFS-UHFFFAOYSA-N
Summenformel: C5H10N2O
Durchschnittliche Molmasse: 114,15 g/mol
Monoisotopische Masse: 114,07931294

Namen und Bezeichner

Bevorzugter Name: 1,4-Diazepan-5-one
IUPAC: 1,4-diazepan-5-one
Englischer Name: 2,3,6,7-Tetrahydro-(1H)-1,4-diazepin-5(4H)-one
Summenformel: C5H10N2O
Molmasse: 114.15

Namen und Synonyme

1,4-diazepan-5-one34376-54-0DTXSID50371954RefChem:220389DTXCID10322987672-362-3[1,4]Diazepan-5-onehomopiperazin-5-oneMFCD007668042,3,6,7-tetrahydro-(1h)-1,4-diazepin-5(4h)-one5H-1,4-DIAZEPIN-5-ONE, HEXAHYDRO-Peakdale1_000765

Weitere Namen anzeigen

1,4- diazepine -5- oneHomopiperazin-5-one, 97%1,4-DIAZEPAN-5-ONE ACETATEHomopiperazin-5-one, 5-Oxo-1,4-diazepane2,3,6,7-TETRAHYDRO-(1H)-1,4-DIAZEPIN-5-(4H)-ONE

5-homopiperazinone1,4-Diazapan-5-one[1,4]-diazepan-5-oneSCHEMBL10305SCHEMBL89391SCHEMBL596398SCHEMBL5163624SCHEMBL5856925

Datenbank-Bezeichner

CAS: 34376-54-0
PubChem CID: 2737264
DTXSID: DTXSID50371954
EC Number: 672-362-3
Nikkaji: J1.197.648D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,2
Polarare Oberfläche (TPSA): 41,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 92,4

Physikochemische Eigenschaften

Schmelzpunkt: 65 · 65-68
Siedepunkt: 308.8 · 308.8±35.0 °C(Predicted)
Dichte: 1.012 · 1.012±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 16.21 · 16.21±0.20(Predicted)
Aggregatzustand: solid
Farbe: White to off-white
InChI: InChI=1S/C5H10N2O/c8-5-1-2-6-3-4-7-5/h6H,1-4H2,(H,7,8)
InChIKey: QPPLBCQXWDBQFS-UHFFFAOYSA-N
SMILES: N1CCC(=O)NCC1
CAS Datenbank: 34376 · 34376-54-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (12.5%): 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.