Gadobenic acid

Base Information

• Chemical Name: Gadobenic acid
• CAS No.: 127000-20-8
• Molecular Formula: C22H28GdN3O11·2C7H17NO5
• Molecular Weight: 1058.32
• Wikipedia: Gadobenic_acid
• Wikidata: Q21080030
• NCI Thesaurus Code: C77547,C76043
• RXCUI: 68173
• Mol file: 127000-20-8.mol

Synonyms:3,6,9-triaza-12-oxa-3,6,9-tricarboxymethylene-10-carboxy-13-phenyltridecanoic acid, gadolinium;B 19036;B-19036;gadobenate dimeglumine;gadobenic acid;gadobenic acid, dimeglumine salt;gadolinium-benzyloxypropionyl tetraacetate;gadolinium-BOPTA-Dimeg;Gd(BOPTA)2;Gd-BOPTA;MultiHance

Chemical Property of Gadobenic acid

Chemical Property:

• Melting Point: 124°
• Boiling Point: 794.9 °C at 760 mmHg
• Flash Point: 434.5 °C
• PSA: 440.30000
• Density: d20 1.22
• LogP: -11.03810
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 26
• Rotatable Bond Count: 29
• Exact Mass: 1058.31784
• Heavy Atom Count: 63
• Complexity: 860

Purity/Quality:

99%MIN ^*data from raw suppliers

GADOBENATE DIMEGLUMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)O.[Gd+3]
• Isomeric SMILES: CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)O.[Gd+3]
• Recent ClinicalTrials: Renal MRA Crossover Study Comparing Multihance to Another Contrast Agent
• Recent EU Clinical Trials: Prospective evaluation of potential effects of repeated gadolinium-based contrast agent (GBCA) administrations of the same GBCA on motor and cognitive functions in neurologically normal adults in comparison to a non-GBCA exposed control group—ODYSSEY
• Uses: Diagnostic aid (paramagnetic).