3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one

HCID 4293995

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Grundinformationen

CAS: 165534-43-0
Standard-SMILES: CCOP(=O)(OCC)On1nnc2ccccc2c1=O
InChIKey: AJDPNPAGZMZOMN-UHFFFAOYSA-N
Summenformel: C11H14N3O5P
Durchschnittliche Molmasse: 299,22 g/mol
Monoisotopische Masse: 299,06710718

Überblick

a coupling reagent for mediating amide bond formation with little or no racemization; structure in first source

Namen und Bezeichner

Bevorzugter Name: 3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one
IUPAC: diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate
Englischer Name: DEPBT
Summenformel: C11H14N3O5P
Molmasse: 299.22

Namen und Synonyme

3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-oneDEPBT cpdRefChem:494827628-030-5165534-43-0DEPBTDiethyl (4-oxobenzo[d][1,2,3]triazin-3(4H)-yl) phosphatediethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate3-(Diethoxyphosphoryloxy)-1,2,3-benzotrizin-4(3H)-oneC11H14N3O5PMFCD01236967Z4JZE73XNT

Weitere Namen anzeigen

DEPBT 3-(DIETHOXYPHOSPHORYLOXY)-1,2,3-BENZOTRIAZIN-4(3H)-ONEDiethyl (4-oxo-1,2,3-benzotriazin-3-yl)phosphateDIETHYL-(4-OXO-3H-1,2,3-BENZOTRIAZIN-3-YL)PHOSPHATE4(3H)-ONEDEPBT 25 GDEPBT USP/EP/BP3-(Diethoxyphosphory

Diethyl 3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl PhosphatePhosphoric acid, diethyl 4-oxo-1,2,3-benzotriazin-3-yl esterdiethyl 4-oxo-1,2,3-benzotriazin-3-yl phosphateCS-W0121403-[(Diethoxyphosphoryl)oxy]-1,2,3-benzotriazin-4(3H)-one1,2,3-Benzotriazin-4(3H)-one, 3-[(diethoxyphosphinyl)oxy]-diethyl 4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl phosphate3-(diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3h)-one (depbt)

Datenbank-Bezeichner

CAS: 165534-43-0
PubChem CID: 4293995
DTXSID: DTXSID10401645
UNII: Z4JZE73XNT
EC Number: 628-030-5
Nikkaji: J1.169.089K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 89,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 6
Schwere Atome: 20
Formalladung: 0
Komplexität: 420

Physikochemische Eigenschaften

Schmelzpunkt: 75 · 75-77°C
Siedepunkt: 382.1 · 382.1±25.0 °C(Predicted)
Dichte: 1.45 · 1.45±0.1 g/cm3(Predicted)
storage temp.: 2 °C · Store at +2°C to +8°C.
Löslichkeit: almost transparency in Ethylacetate
Aggregatzustand: Powder
Farbe: White
InChI: InChI=1S/C11H14N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3
InChIKey: AJDPNPAGZMZOMN-UHFFFAOYSA-N
SMILES: P(ON1C(=O)C2=CC=CC=C2N=N1)(OCC)(OCC)=O
CAS Datenbank: 165534 · 165534-43-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.