Dota
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Grundinformationen
- CAS
60239-18-1- Standard-SMILES
O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1- InChIKey
WDLRUFUQRNWCPK-UHFFFAOYSA-N- Summenformel
- C16H28N4O8
- Durchschnittliche Molmasse
- 404,42 g/mol
- Monoisotopische Masse
- 404,19071386
Überblick
DOTA is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group. It has a role as a copper chelator and a chelator. It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.
Namen und Bezeichner
- Bevorzugter Name
- Dota
- IUPAC
- 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
- Englischer Name
- DOTA
- Summenformel
- C16H28N4O8
- Molmasse
- 404.42
Namen und Synonyme
DOTATetraxetan60239-18-11,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acidDota acid2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid1,4,7,10-Tetraazacyclododecane-N,N',N'',N'''-tetraacetic acid1,4,7,10-Dota2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetic acidDOT-A1HTE449DGZNSC-681107
Weitere Namen anzeigen
TETRAAZA1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetrakisacetic acid2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid98% DOTADOTADOTANSC 681107
CHEBI:61028DTXSID602089842,2',2'',2'''-(1,4,7,10-TETRAAZACYCLODODECANE-1,4,7,10-TETRYL)TETRAACETIC ACID2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl)acetic acidRefChem:188911DTXCID101314751,4,7,10-Tetraazacyclododecane--N,N',N'',N'''-tetraacetic acidMFCD00068657
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- -10,6
- Polarare Oberfläche (TPSA)
- 162 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 12
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 28
- Formalladung
- 0
- Komplexität
- 447
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Uses -> Chelating Agents
Drugs
Pharmaceuticals
Pharmaceuticals -> Listed in ZINC15
Physical DescriptionLight yellow hygroscopic powder; [Aldrich MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 267 °C · 267 °C
- Siedepunkt
- 701.6 · 701.6±60.0 °C(Predicted)
- Dichte
- 1.321 · 1.321
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Water (Slightly, Heated), Methanol (Slightly)
- pka
- 2.16 · 2.16±0.10(Predicted)
- Aggregatzustand
- Powder
- Farbe
- white
- BRN
- 1186987 · 1186987
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (91.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 29-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21563
Hazards SummaryAn irritant; [Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (91.1%)
Sicherheitsdaten
- F
- 3-10-34
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationChemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.
Verwendung und Herstellung
UsesUse (kg; approx.) in Germany (2009): >1000
Anwendungen
VerwendenBifunctional DOTA aconjugates to peptides and has become an established strategy for constructing target-specific metal containing agents including targeted MRI contrast agents and diagnostic and ther apeutic radiopharmaceuticals.
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