2-[4,10-Bis(carboxylatomethyl)-7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

Base Information

• Chemical Name: 2-[4,10-Bis(carboxylatomethyl)-7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• CAS No.: 138071-82-6
• Molecular Formula: C18H31 Gd N4 O9
• Molecular Weight: 604.712
• Mol file: 138071-82-6.mol

Synonyms:2-[4,10-Bis(carboxylatomethyl)-7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

Chemical Property of 2-[4,10-Bis(carboxylatomethyl)-7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

Chemical Property:

• Vapor Pressure: 3.59E-25mmHg at 25°C
• Boiling Point: 738.5°Cat760mmHg
• Flash Point: 400.4°C
• PSA: 152.11000
• Density: g/cm³
• LogP: -3.96640
• Storage Temp.: Refrigerator
• Solubility.: Water (Slightly)
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 7
• Exact Mass: 605.13321
• Heavy Atom Count: 32
• Complexity: 532

Purity/Quality:

99% ^*data from raw suppliers

Gadobutrol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]
• Isomeric SMILES: C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@@H](CO)[C@H](CO)O)CC(=O)[O-].[Gd+3]
• Uses: Gadobutrol is a gadolinium-based MRI contrast agent (GBCA). Gadobutrol injection is a magnetic resonance imaging (MRI) contrast agent that is used to help create a clear picture of the body during an MRI scan. MRI scans are a special kind of procedure that lets a doctor look at the inside of the body, such as the brain.