trinickel(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate)

• ChemBase ID: 110781
• Molecular Formular: C12H10Ni3O14
• Molecular Mass: 554.2796
• Monoisotopic Mass: 551.8130837
• SMILES: [Ni+2].[Ni+2].[Ni+2].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Ni+2].[Ni+2].[Ni+2]
• InChI: InChI=1S/2C6H8O7.3Ni/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
• InChIKey: UPPLJLAHMKABPR-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: trinickel(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate)
• IUPAC Traditional name: trinickel(2+) ion dicitrate; trinickel(2+) dicitrate
• Synonyms: Nickel(II) citrate hydrate; NICKEL CITRATE; 柠檬酸镍(II)水合物

Database IDs

• CAS Number: 22605-92-1; 6018-92-4
• EC Number: 227-873-2
• MDL Number: MFCD00054366
• PubChem SID: 162097005
• PubChem CID: 165394

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 68.1352 cm^3
• Polarizability: 14.119506 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 49-61-42/43-48/23-68-50/53
• Safety Statements: 53-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS08; GHS09
• GHS Hazard statements: H334-H350-H360-H372-H317-H341-H400-H410
• GHS Precautionary statements: P260-P285-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05216296

MP Biomedicals Rare Chemical collection