Hexobarbital
[CAS# 56-29-1]

Identification

• Name: Hexobarbital
• Synonyms: 5-(1-Cyclohexenyl)-1,5-Dimethyl-Hexahydropyrimidine-2,4,6-Trione; 5-(1-Cyclohexenyl)-1,5-Dimethylhexahydropyrimidine-2,4,6-Trione; 5-(1-Cyclohexenyl)-1,5-Dimethyl-Barbituric Acid
• Molecular Formula: C₁₂H₁₆N₂O₃
• Molecular Weight: 236.27
• CAS Registry Number: 56-29-1
• EINECS: 200-264-9
• SMILES: CC2(C1=CCCCC1)C(N(C(=O)NC2=O)C)=O
• InChI: 1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)
• InChIKey: UYXAWHWODHRRMR-UHFFFAOYSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 368.8±45.0°C at 760 mmHg (Cal.)
• Flash point: 176.8±28.7°C (Cal.)

References

• (1): Daniel F. Veber, Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. Molecular Properties That Influence the Oral Bioavailability of Drug Candidates, J. Med. Chem. 2002, 45(12), 2615-2623