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

• ChemBase ID: 152262
• Molecular Formular: C10H10N4O10Zn
• Molecular Mass: 411.5872
• Monoisotopic Mass: 409.96883454
• SMILES: c1c([nH]c(=O)[nH]c1=O)C(=O)[O-].[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1.O.O.[Zn+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-].O.O.[Zn+2]
• InChI: InChI=1S/2C5H4N2O4.2H2O.Zn/c2*8-3-1-2(4(9)10)6-5(11)7-3;;;/h2*1H,(H,9,10)(H2,6,7,8,11);2*1H2;/q;;;;+2/p-2
• InChIKey: KAXHRUFHOVCLAS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate) dihydrate
• IUPAC Traditional name: zinc(2+) ion dihydrate diorotate
• Synonyms: Orotic acid zinc salt dihydrate; 乳清酸 锌盐 二水合物

Database IDs

• CAS Number: 68399-76-8
• EC Number: 269-988-0
• MDL Number: MFCD00167357
• PubChem SID: 24886836; 162246407
• PubChem CID: 46942247

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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C10H6N4O8Zn · 2H2O