nickel(2+) ion 2,3-dihydroxybutanedioate

• ChemBase ID: 108970
• Molecular Formular: C4H4NiO6
• Molecular Mass: 206.76436
• Monoisotopic Mass: 205.93613075
• SMILES: [Ni+2].OC(C(O)C(=O)[O-])C(=O)[O-]
• Canonical SMILES: OC(C(C(=O)[O-])O)C(=O)[O-].[Ni+2]
• InChI: InChI=1S/C4H6O6.Ni/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2
• InChIKey: XRLUJVFOGKUSMQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: nickel(2+) ion 2,3-dihydroxybutanedioate
• IUPAC Traditional name: nickel(2+) tartrate
• Synonyms: NICKEL TARTRATE

Database IDs

• CAS Number: 52022-10-3
• PubChem SID: 162094479
• PubChem CID: 14454767

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 47.8876 cm^3
• Polarizability: 10.630576 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209397

MP Biomedicals Rare Chemical collection