1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid trisodium salt

HCID 10862527

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Grundinformationen

CAS: 217973-03-0
Standard-SMILES: O=C([O-])CN1CCNCCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Na+].[Na+].[Na+]
InChIKey: OKHVSTSMWHWVMK-UHFFFAOYSA-K
Summenformel: C14H23N4Na3O6
Durchschnittliche Molmasse: 412,32 g/mol
Monoisotopische Masse: 412,13106731

Namen und Bezeichner

Bevorzugter Name: 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid trisodium salt
IUPAC: trisodium;2-[4,7-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
Englischer Name: DO3A
Summenformel: C14H27N4NaO6
Molmasse: 370.38

Namen und Synonyme

217973-03-0RefChem:4158181,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid trisodium salt832-152-6DO3ASodium 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetateTrisodium 1,4,7,10-tetraazacyclododecane-1,4,7-triacetateDO3A trisodiumMFCD30609529trisodium;2-[4,7-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetatetrisodium 2-[4,7-bis(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, sodium salt (1:3)

Weitere Namen anzeigen

DO3A (trisodium)Gadoteridol Impurity 9 Trisodium SaltGadoteridol Impurity 10 Trisodium Salt

DO3A Sodium SaltGadobutrol Impurity 29DO-(CH2COONa)37B6Z3HP8UYC14H23N4Na3O6SCHEMBL5239657OKHVSTSMWHWVMK-UHFFFAOYSA-K1,4,7,10-tetraazacyclo dodecane-1,4,7-triaceticacid tri sodium salt

Datenbank-Bezeichner

CAS: 217973-03-0
PubChem CID: 10862527
UNII: 7B6Z3HP8UY
EC Number: 832-152-6

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 142 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 10
Frei drehbare Bindungen: 3
Schwere Atome: 27
Formalladung: 0
Komplexität: 387

Physikochemische Eigenschaften

Schmelzpunkt: 253 °C · >253°C (dec.)
Siedepunkt: 617.6 · 617.6±55.0 °C
storage temp.: Refrigerator, under inert atmosphere
Löslichkeit: Methanol (Slightly, Heated), Water (Slightly)
Aggregatzustand: Solid
Farbe: White to Off-White
InChI: InChI=1S/C14H26N4O6.Na.H/c19-12(20)9-16-3-1-15-2-4-17(10-13(21)22)6-8-18(7-5-16)11-14(23)24;;/h15H,1-11H2,(H,19,20)(H,21,22)(H,23,24);;
InChIKey: ADXKQBZZTATKMW-UHFFFAOYSA-N
SMILES: C(N1CCN(CCNCCN(CC(=O)O)CC1)CC(=O)O)C(=O)O.[NaH]

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.