N-Boc-hexahydro-1H-azepin-4-one

HCID 1512679

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Grundinformationen

CAS: 188975-88-4
Standard-SMILES: CC(C)(C)OC(=O)N1CCCC(=O)CC1
InChIKey: PMLBUVZPRKXMOX-UHFFFAOYSA-N
Summenformel: C11H19NO3
Durchschnittliche Molmasse: 213,27 g/mol
Monoisotopische Masse: 213,13649347

Namen und Bezeichner

Bevorzugter Name: N-Boc-hexahydro-1H-azepin-4-one
IUPAC: tert-butyl 4-oxoazepane-1-carboxylate
Englischer Name: N-BOC-HEXAHYDRO-1H-AZEPIN-4-ONE
Summenformel: C11H19NO3
Molmasse: 213.27

Namen und Synonyme

188975-88-4N-Boc-hexahydro-1H-azepin-4-oneDTXSID00363768RefChem:363500DTXCID40314815629-011-4Tert-butyl 4-oxoazepane-1-carboxylate1-Boc-hexahydro-1H-azepin-4-oneMFCD037884351-BOC-4-AZEPANONEN-Boc-hexahydro-1H-azepine-4-one1-Boc-homopiperazin-4-one

Weitere Namen anzeigen

CAS:188975-88-4BOC-AZEPAN-4-ONE1-Boc-4-oxoazepaneCBNuMber: CB2294582N-BOC-HEXAHYDRO-1H-A4-Boc-hexahydroazepinoneN-Boc-4-perhydroazepinone

4-Oxo-azepane-1-carboxylic acid tert-butyl estertert-Butyl hexahydro-4-oxo-1H-azepine-1-carboxylate4-Oxoazepane-1-carboxylic acid tert-butyl esterN-BOC AZEPAN-4-ONESCHEMBL157123orb2940230PMLBUVZPRKXMOX-UHFFFAOYSA-NCS-D0285

Datenbank-Bezeichner

CAS: 188975-88-4
PubChem CID: 1512679
DTXSID: DTXSID00363768
EC Number: 629-011-4
Nikkaji: J2.904.351E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 46,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 255

Physikochemische Eigenschaften

Schmelzpunkt: 145 °C · 145 °C
Siedepunkt: 90 · 90-1000C/0.5mmHg
Dichte: 1.072 · 1.072±0.06 g/cm3(Predicted)
Brechungsindex: 20 · n20/D 1.467
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in Chloroform, Dichloromethane, Ethanol and Ethyl Ether.
pka: -1.5 · -1.50±0.20(Predicted)
Aggregatzustand: Liquid or Low Melting Solid
Farbe: Colorless to yellow
InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h4-8H2,1-3H3
InChIKey: PMLBUVZPRKXMOX-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC(=O)CC1
CAS Datenbank: 188975 · 188975-88-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 46 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 (95.7%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29242990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenIt is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs. It is a fine chemical intermediate.