Benzyl 1-oxa-6-azaspiro(2.5)octane-6-carboxylate

HCID 13016598

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 77211-75-7
Standard-SMILES: O=C(OCc1ccccc1)N1CCC2(CC1)CO2
InChIKey: FDDADAAYFIUZLX-UHFFFAOYSA-N
Summenformel: C14H17NO3
Durchschnittliche Molmasse: 247,29 g/mol
Monoisotopische Masse: 247,1208434

Namen und Bezeichner

Bevorzugter Name: Benzyl 1-oxa-6-azaspiro(2.5)octane-6-carboxylate
IUPAC: benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
Englischer Name: benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
Summenformel: C14H17NO3
Molmasse: 247.29

Namen und Synonyme

Benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate77211-75-7DTXSID60515281Benzyl 1-oxa-6-azaspiro(2.5)octane-6-carboxylateRefChem:328394DTXCID20466088690-871-9MFCD119766401-Oxa-6-azaspiro[2.5]octan-6-carboxylic acid benzyl esterSCHEMBL5411331-Oxa-6-azaspiro[2.5]octane-6-carboxylic acid, phenylmethyl ester6-Cbz-1-oxa-6-azaspiro[2.5]octane

Weitere Namen anzeigen

1-Oxa-6-azaspiro[2.5]octane, N-CBZ protected1-Oxa-6-azaspiro[2.5]octan-6-carboxylic acid benzyl ester - X12088

1-oxa-6-aza-spiro[2.5]octane-6-carboxylic acid benzyl esterBenzyl1-oxa-6-azaspiro[2.5]octane-6-carboxylatebenzyl 1-oxa-6-aza-spiro[2.5]octane-6-carboxylateFDDADAAYFIUZLX-UHFFFAOYSA-NCDA21175AKOS015910137Benzyl1-oxa-6-azaspiro[2.5]octane-CS-W000441

Datenbank-Bezeichner

CAS: 77211-75-7
PubChem CID: 13016598
DTXSID: DTXSID60515281
EC Number: 690-871-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 42,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 18
Formalladung: 0
Komplexität: 304

Physikochemische Eigenschaften

Siedepunkt: 389.4 · 389.4±42.0 °C(Predicted)
Dichte: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: -0.87 · -0.87±0.20(Predicted)
InChI: 1S/C14H17NO3/c16-13(17-10-12-4-2-1-3-5-12)15-8-6-14(7-9-15)11-18-14/h1-5H,6-11H2
InChIKey: FDDADAAYFIUZLX-UHFFFAOYSA-N
SMILES: O=C(OCC1=CC=CC=C1)N(CC2)CCC32CO3

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H225 (33.3%): Highly Flammable liquid and vapor [Danger 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, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.