Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetate

HCID 11237632CAS 122555-91-3

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIKey: NMHVTLJFPDOJOD-UHFFFAOYSA-N
Summenformel: C26H50N4O6
Durchschnittliche Molmasse: 514,7 g/mol
Monoisotopische Masse: 514,37303532

Namen und Bezeichner

Bevorzugter Name: Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetate
IUPAC: tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
Englischer Name: Tri-t-butyl 1 4 7 10-tetraazacyclododeca
Summenformel: C26H50N4O6
Molmasse: 514.7

Namen und Synonyme

Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7-triacetateRefChem:899005635-018-3122555-91-3DO3A tert-Butyl esterDO3A-t-Bu-esterMFCD05865261tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 1,4,7-tris(1,1-dimethylethyl) esterTri-tert-butyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate1,4,7-TRIS(TERT-BUTOXYCARBONYLMETHYL)-1,4,7,10-TETRAAZACYCLODODECANEDO3A tert-butyl;DO3A-t-Bu-ester

Weitere Namen anzeigen

DOTA-NHDO3A-t-Bu-ester(M-130)DO3AtBuDO3A tert-butylDO-(CH2COOt-Bu)3TETRAAZACYCLODODECANE-Gadobutrol Impurity 102

tert-Butyl 2-[4,7-bis(2-tert-butoxy-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic Acid Tri-tert-butyl EsterC26H50N4O6DO3Atert-ButylesterCMX8GL4N3YSCHEMBL583320orb1706206DTXSID40459679

Datenbank-Bezeichner

CAS: 122555-91-3
PubChem CID: 11237632
DTXSID: DTXSID40459679
UNII: CMX8GL4N3Y
EC Number: 635-018-3
Nikkaji: J1.448.993B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 101 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 10
Frei drehbare Bindungen: 12
Schwere Atome: 36
Formalladung: 0
Komplexität: 665

Physikochemische Eigenschaften

Schmelzpunkt: 181 · 181-183℃
Siedepunkt: 561.6 · 561.6±50.0 °C(Predicted)
Dichte: 1.022 · 1.022
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Low-Melting Solid
pka: 9.57 · 9.57±0.20(Predicted)
Farbe: White to Off-White
InChI: InChI=1S/C26H50N4O6/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9/h27H,10-20H2,1-9H3
InChIKey: NMHVTLJFPDOJOD-UHFFFAOYSA-N
SMILES: N1(CC(OC(C)(C)C)=O)CCNCCN(CC(OC(C)(C)C)=O)CCN(CC(OC(C)(C)C)=O)CC1

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26

Chemie und Industrie

Anwendungen

VerwendenTri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetate with amide ligands bearing positively charged terbium complexes are used for sensitive detection of NADPH-dependent enzyme activities.