sodium 2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-olate

• ChemBase ID: 152181
• Molecular Formular: C4H3N2NaO3
• Molecular Mass: 150.06799
• Monoisotopic Mass: 150.00413625
• SMILES: C1C(=O)NC(=O)N=C1[O-].[Na+]
• Canonical SMILES: O=C1CC(=NC(=O)N1)[O-].[Na+]
• InChI: InChI=1S/C4H4N2O3.Na/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);/q;+1/p-1
• InChIKey: MHQHHBYRYFICDV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-olate
• IUPAC Traditional name: sodium pyrimidinetrione
• Synonyms: Barbituric acid sodium salt; Sodium barbiturate; 巴比妥酸 钠盐; 巴比妥酸钠

Database IDs

• CAS Number: 4390-16-3
• EC Number: 224-507-3
• MDL Number: MFCD00065377
• Beilstein Number: 3748030
• PubChem SID: 162246326; 24847316
• PubChem CID: 23689367

CALCULATED PROPERTIES

• Acid pKa: 5.730542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1043483
• LogD (pH = 7.4): -2.5764847
• Log P: -0.9035423
• Molar Refractivity: 36.8468 cm^3
• Polarizability: 9.963088 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CQ7280000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: ≥97.0% (T)
• Empirical Formula (Hill Notation): C4H3N2NaO3

DETAILS

Sigma Aldrich - 11715

Other Notes
Sales restrictions may apply
Packaging
100, 500 g in poly bottle