S-[(2,5,6-Trimethyl-1,7-dioxo-1H,7H-pyrazolo[1,2-a]pyrazol-3-yl)methyl]-L-cysteine
[CAS# 87623-39-0]

Identification

• Name: S-[(2,5,6-Trimethyl-1,7-dioxo-1H,7H-pyrazolo[1,2-a]pyrazol-3-yl)methyl]-L-cysteine
• Synonyms: L-Cysteine, S-((2,5,6-trimethyl-1,7-dioxo-1H,7H-pyrazolo(1,2-a)pyrazol-3-yl)methyl)-; S-Bimane-L-cysteine
• Molecular Formula: C₁₃H₁₇N₃O₄S
• Molecular Weight: 311.36
• CAS Registry Number: 87623-39-0
• SMILES: O=C(O)[C@@H](N)CSCC\1=C(\C(=O)N2C(=O)\C(=C(/N/12)C)C)C
• InChI: 1S/C13H17N3O4S/c1-6-8(3)15-10(5-21-4-9(14)13(19)20)7(2)12(18)16(15)11(6)17/h9H,4-5,14H2,1-3H3,(H,19,20)/t9-/m0/s1
• InChIKey: NMURTHXSOSFFBJ-VIFPVBQESA-N

Properties

• Density: 1.472g/cm³ (Cal.)
• Boiling point: 490.733°C at 760 mmHg (Cal.)
• Flash point: 250.587°C (Cal.)

References

• (1): Newton et al.. Bacillithiol is an antioxidant thiol produced in Bacilli, Nature Chemical Biology, 2009