5-Phenyl-5-Prop-2-Enyl-1,3-Diazinane-2,4,6-Trione
[CAS# 115-43-5]

Identification

• Name: 5-Phenyl-5-Prop-2-Enyl-1,3-Diazinane-2,4,6-Trione
• Synonyms: 5-Allyl-5-Phenyl-Hexahydropyrimidine-2,4,6-Trione; 5-Allyl-5-Phenylhexahydropyrimidine-2,4,6-Trione; 5-Allyl-5-Phenyl-Barbituric Acid
• Molecular Formula: C₁₃H₁₂N₂O₃
• Molecular Weight: 244.25
• CAS Registry Number: 115-43-5
• EINECS: 204-089-9
• SMILES: C2=C(C1(CC=C)C(=O)NC(NC1=O)=O)C=CC=C2
• InChI: 1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)
• InChIKey: WOIGZSBYKGQJGL-UHFFFAOYSA-N

Properties

• Density: 1.222g/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