Cyclobarbital
[CAS# 52-31-3]

Identification

• Name: Cyclobarbital
• Synonyms: 5-(1-Cyclohexenyl)-5-Ethyl-Hexahydropyrimidine-2,4,6-Trione; 5-(1-Cyclohexenyl)-5-Ethylhexahydropyrimidine-2,4,6-Trione; 5-(1-Cyclohexenyl)-5-Ethyl-Barbituric Acid
• Molecular Formula: C₁₂H₁₆N₂O₃
• Molecular Weight: 236.27
• CAS Registry Number: 52-31-3
• EINECS: 200-138-3
• SMILES: C(C2(C1=CCCCC1)C(NC(=O)NC2=O)=O)C
• InChI: 1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)
• InChIKey: WTYGAUXICFETTC-UHFFFAOYSA-N

Properties

• Density: 1.2±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