1,4,7,10-Tetraazacyclododecane-1,7-diacetic acid
Basic information
- CAS
112193-75-6- Standard SMILES
O=C(O)CN1CCNCCN(CC(=O)O)CCNCC1- InChIKey
SPSJFVXUOKRIGT-UHFFFAOYSA-N- Molecular formula
- C12H24N4O4
- Average molar mass
- 288.34 g/mol
- Monoisotopic mass
- 288.17975526
Overview
structure in first source
Names & identifiers
- Preferred name
- 1,4,7,10-Tetraazacyclododecane-1,7-diacetic acid
- IUPAC
- 2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
- English name
- DO2A
- Molecular formula
- C12H24N4O4
- Molecular weight
- 288.34
Names & synonyms
112193-75-61,4,7,10-Tetraazacyclododecane-1,7-diacetic acidR6KN864Z5QNSC-681105DO2A cpdRefChem:9069352,2'-(1,4,7,10-Tetraazacyclododecane-1,7-diyl)diacetic acidDO2AGadobutrol Impurity 382-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acidNSC681105SPSJFVXUOKRIGT-UHFFFAOYSA-N
Show more names
Gadobinol Impurity 27Gadoteridol Impurity 13DO2A TetraHydrochlorideGadoteridolImpurity154HClGadobutrol Impurity 104 4HCl
Gadobutrol Impurity N5DO-(CH2COOH)2SCHEMBL337070CHEMBL1907387MEA193752-[7-(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acidMFCD30531962HY-W726767
Database identifiers
- CAS
112193-75-6- PubChem CID
- 387353
- ChEMBL
CHEMBL1907387- UNII
- R6KN864Z5Q
- Nikkaji
- J825.741H
Properties
Computed structural properties
- XLogP
- -6.2
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 272
Physicochemical properties
- Boiling point
- 526.4 · 526.4±50.0 °C(Predicted)
- Density
- 1.146 · 1.146±0.06 g/cm3(Predicted)
- solubility
- Aqueous Acid (Slightly), DMSO (Very Slightly, Heated, Sonicated), Water (Slightly)
- pka
- 4.22 · 4.22±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
Chemistry & industry
Applications
DescriptionDO2A is a bifunctional chelator (Bifunctional Chelator; BFC) and a macrocyclic DOTA derivative used for tumor pre-targeting. DO2A can be used for conjugation of peptides and radionuclides.
Uses1,4,7,10-Tetraazacyclododecane-1,7-diacetic Acid is a macrocyclic ligand and is an impurity of Gadoteridol (G125900), which is used as an MRI contrast chelating agent.
Related reactions
6 records
Compound notes
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