zirconium(4+) ion tetrakis(1-carboxyethan-1-olate)

• ChemBase ID: 112161
• Molecular Formular: C12H20O12Zr
• Molecular Mass: 447.504
• Monoisotopic Mass: 446.00018008
• SMILES: [Zr+4].CC([O-])C(=O)O.CC([O-])C(=O)O.CC([O-])C(=O)O.CC([O-])C(=O)O
• Canonical SMILES: [O-]C(C(=O)O)C.[O-]C(C(=O)O)C.[O-]C(C(=O)O)C.[O-]C(C(=O)O)C.[Zr+4]
• InChI: InChI=1S/4C3H5O3.Zr/c4*1-2(4)3(5)6;/h4*2H,1H3,(H,5,6);/q4*-1;+4
• InChIKey: JVIFSUQNYWNEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: zirconium(4+) ion tetrakis(1-carboxyethan-1-olate)
• IUPAC Traditional name: zirconium(4+) ion tetrakis(1-carboxyethanolate)
• Synonyms: ZIRCONIUM LACTATE; Zirconium(IV) lactate

Database IDs

• CAS Number: 60676-90-6
• PubChem SID: 162097282
• PubChem CID: 3045418
• Chemspider ID: 2308157
• Wikipedia Title: Zirconium_lactate

CALCULATED PROPERTIES

• Acid pKa: 3.7849424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1885695
• LogD (pH = 7.4): -3.7410624
• Log P: -0.4718295
• Molar Refractivity: 29.3901 cm^3
• Polarizability: 7.269325 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222783

MP Biomedicals Rare Chemical collection