Allobarbital
[CAS# 52-43-7]

Identification

• Name: Allobarbital
• Synonyms: 5,5-Diallylhexahydropyrimidine-2,4,6-Trione; 5,5-Diallylbarbituric Acid; Ai3-02725
• Molecular Formula: C₁₀H₁₂N₂O₃
• Molecular Weight: 208.22
• CAS Registry Number: 52-43-7
• EINECS: 200-140-4
• SMILES: C(C1(C(NC(=O)NC1=O)=O)CC=C)C=C
• InChI: 1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)
• InChIKey: FDQGNLOWMMVRQL-UHFFFAOYSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Melting point: 172-173°C (Expl.)

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