3-[(1S,2S,5R)-7-Oxo-3-Thia-6,8-Diazabicyclo[3.3.0]Oct-2-Yl]Propanoic Acid
[CAS# 16968-98-2]

Identification

• Name: 3-[(1S,2S,5R)-7-Oxo-3-Thia-6,8-Diazabicyclo[3.3.0]Oct-2-Yl]Propanoic Acid
• Synonyms: 3-[(3Ar,6S,6As)-2-Keto-1,3,3A,4,6,6A-Hexahydrothieno[3,4-D]Imidazol-6-Yl]Propionic Acid; D-Allobisnorbiotin; 1H-Thieno(3,4-D)Imidazole-4-Propanoic Acid, Hexahydro-2-Oxo-, (3As-(3Aalpha,4Beta,6Aalpha))-
• Molecular Formula: C₈H₁₂N₂O₃S
• Molecular Weight: 216.25
• CAS Registry Number: 16968-98-2
• SMILES: [C@H]12NC(=O)N[C@H]1CS[C@H]2CCC(=O)O
• InChI: 1S/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/t4-,5-,7-/m0/s1
• InChIKey: QDFGCLSCEPNVQP-VPLCAKHXSA-N

Properties

• Density: 1.354g/cm³ (Cal.)
• Boiling point: 591.721°C at 760 mmHg (Cal.)
• Flash point: 311.662°C (Cal.)