digadolinium(3+) ion tris(oxotitaniumbis(olate))

• ChemBase ID: 112145
• Molecular Formular: Gd2O9Ti3
• Molecular Mass: 602.0956
• Monoisotopic Mass: 603.64627648
• SMILES: [Ti](=O)([O-])[O-].[Gd+3].[Gd+3].[Ti](=O)([O-])[O-].[Ti](=O)([O-])[O-]
• Canonical SMILES: [O-][Ti](=O)[O-].[O-][Ti](=O)[O-].[O-][Ti](=O)[O-].[Gd+3].[Gd+3]
• InChI: InChI=1S/2Gd.9O.3Ti/q2*+3;;;;6*-1
• InChIKey: HBJROTVMAWSTFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: digadolinium(3+) ion tris(oxotitaniumbis(olate))
• IUPAC Traditional name: digadolinium(3+) ion tris(oxotitaniumbis(olate))
• Synonyms: GADOLINIUM TITANATE

Database IDs

• CAS Number: 12024-89-4
• PubChem SID: 162096897
• PubChem CID: 71299777

CALCULATED PROPERTIES

• Acid pKa: 13.013199
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4238
• LogD (pH = 7.4): -1.4238011
• Log P: -1.4238
• Molar Refractivity: 4.3287 cm^3
• Polarizability: 5.2817564 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:17
• Safety Statements: S:29

DETAILS

MP Biomedicals - 05222723

MP Biomedicals Rare Chemical collection