magnesium(2+) ion bis(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate)

• ChemBase ID: 54741
• Molecular Formular: C10H6MgN4O8
• Molecular Mass: 334.48164
• Monoisotopic Mass: 334.00360487
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)[O-].c1(cc(=O)[nH]c(=O)[nH]1)C(=O)[O-].[Mg+2]
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)[O-].O=c1[nH]c(=O)[nH]c(c1)C(=O)[O-].[Mg+2]
• InChI: InChI=1S/2C5H4N2O4.Mg/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2
• InChIKey: QWLHYYKDLOVBNV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion bis(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate)
• IUPAC Traditional name: magnesium(2+) ion diorotate
• Synonyms: Magnesium bis(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate)

Database IDs

• CAS Number: 34717-03-8
• MDL Number: MFCD00039120
• PubChem SID: 162059504
• PubChem CID: 3036905

CALCULATED PROPERTIES

• Acid pKa: 2.827267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8447902
• LogD (pH = 7.4): -4.7215567
• Log P: -1.2276645
• Molar Refractivity: 44.1117 cm^3
• Polarizability: 12.101853 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false