7-Amino-2-Methyl-6-Methylsulfanylisoquinoline-3,5,8-Trione
[CAS# 129722-94-7]

Identification

• Name: 7-Amino-2-Methyl-6-Methylsulfanylisoquinoline-3,5,8-Trione
• Synonyms: 7-Amino-2-Methyl-6-Methylsulfanyl-Isoquinoline-3,5,8-Trione; 7-Amino-2-Methyl-6-(Methylthio)Isoquinoline-3,5,8-Trione; 3,5,8(2H)-Isoquinolinetrione, 7-Amino-2-Methyl-6-(Methylthio)-
• Molecular Formula: C₁₁H₁₀N₂O₃S
• Molecular Weight: 250.27
• CAS Registry Number: 129722-94-7
• SMILES: CN1C=C2C(=CC1=O)C(=O)C(=C(N)C2=O)SC
• InChI: 1S/C11H10N2O3S/c1-13-4-6-5(3-7(13)14)10(16)11(17-2)8(12)9(6)15/h3-4H,12H2,1-2H3
• InChIKey: ODKVUEQLYLYTFC-UHFFFAOYSA-N

Properties

• Density: 1.491g/cm³ (Cal.)
• Boiling point: 431.546°C at 760 mmHg (Cal.)
• Flash point: 214.791°C (Cal.)

References

• (1): S. K. Rizvi, M. B. Hossain and D. van der Helm. Structures of perfragilin A and B, Acta Cryst. (1993). C49, 151-154