5,5-Diethyl-1-methylbarbituric acid
[CAS# 50-11-3]

Identification

• Name: 5,5-Diethyl-1-methylbarbituric acid
• Synonyms: 5,5-Diethyl-1-Methyl-Hexahydropyrimidine-2,4,6-Trione; 5,5-Diethyl-1-Methylhexahydropyrimidine-2,4,6-Trione; 5,5-Diethyl-1-Methyl-Barbituric Acid
• Molecular Formula: C₉H₁₄N₂O₃
• Molecular Weight: 198.22
• CAS Registry Number: 50-11-3
• EINECS: 200-011-2
• SMILES: C(C1(C(NC(N(C1=O)C)=O)=O)CC)C
• InChI: 1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)
• InChIKey: FWJKNZONDWOGMI-UHFFFAOYSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493