5-Allyl-5-[1-Methylbutyl]-2-Thiobarbituric Acid
[CAS# 77-27-0]

Identification

• Classification: API >> Synthetic anti-infective drugs >> Quinolone
• Name: 5-Allyl-5-[1-Methylbutyl]-2-Thiobarbituric Acid
• Synonyms: 5-Allyl-5-(1-Methylbutyl)-2-Thioxo-Hexahydropyrimidine-4,6-Dione; 5-Allyl-5-(1-Methylbutyl)-2-Thioxohexahydropyrimidine-4,6-Dione; 5-Allyl-5-(1-Methylbutyl)-2-Thioxo-Hexahydropyrimidine-4,6-Quinone
• Molecular Formula: C₁₂H₁₈N₂O₂S
• Molecular Weight: 254.35
• CAS Registry Number: 77-27-0
• EINECS: 201-018-3
• SMILES: C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)C=C
• InChI: 1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
• InChIKey: XLOMZPUITCYLMJ-UHFFFAOYSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)

Safety Data

• Controlled Substance: DEA Drug Code Number: 2100

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