gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl})amino]acetate hydrate

• ChemBase ID: 138234
• Molecular Formular: C14H22GdN3O11
• Molecular Mass: 565.58798
• Monoisotopic Mass: 566.04953654
• SMILES: C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].O.[Gd+3]
• Canonical SMILES: [O-]C(=O)CN(CCN(CC(=O)O)CC(=O)[O-])CCN(CC(=O)O)CC(=O)[O-].O.[Gd+3]
• InChI: InChI=1S/C14H23N3O10.Gd.H2O/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;1H2/q;+3;/p-3
• InChIKey: JBUMALASVLVYKI-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl})amino]acetate hydrate
• IUPAC Traditional name: gadolinium(3+) ion H2dtpa hydrate
• Synonyms: Gadopentetic acid; Diethylenetriaminepentaacetic acid gadolinium(III) dihydrogen salt hydrate; 钆喷酸; 二亚乙基三胺五乙酸 钆(III) 二氢盐 水合物

Database IDs

• MDL Number: MFCD02092653
• PubChem SID: 24863829; 162232492
• PubChem CID: 16212436

CALCULATED PROPERTIES

• Acid pKa: 0.093708016
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): -12.340177
• LogD (pH = 7.4): -17.896065
• Log P: -6.3702765
• Molar Refractivity: 118.9606 cm^3
• Polarizability: 33.801125 Å^3
• Polar Surface Area: 204.71 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 129 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H20GdN3O10 · xH2O

DETAILS

Sigma Aldrich - 381667

Packaging
5, 25 g in glass bottle
Application
Widely used metal ion complex for MRI used in the diagnosis of cerebral tumors,1,2 CNS diseases, hepatic tumors,2 pituitary adenomas,3 multiple sclerosis, and blood-brain barrier impairment.4,5