7-[(3R)-3-Isothiocyanato-1-Pyrrolidinyl]-N,N-Dimethyl-2,1,3-Benzoxadiazole-4-Sulfonamide
[CAS# 163927-31-9]

Identification

• Name: 7-[(3R)-3-Isothiocyanato-1-Pyrrolidinyl]-N,N-Dimethyl-2,1,3-Benzoxadiazole-4-Sulfonamide
• Synonyms: (R)-(−)-1-[7-(Dimethylaminosulfonyl)benzofurazan-4-yl]pyrrolidin-3-yl isothiocyanate; (R)-(-)-DBD-Py-NCS [=(R)-(-)-4-(N,N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)-2,1,3-benzoxadiazole] [for HPLC Labeling]; 60252_FLUKA
• Molecular Formula: C₁₃H₁₅N₅O₃S₂
• Molecular Weight: 353.42
• CAS Registry Number: 163927-31-9
• SMILES: S=C=N/[C@@H]3CCN(c1ccc(c2nonc12)S(=O)(=O)N(C)C)C3
• InChI: 1S/C13H15N5O3S2/c1-17(2)23(19,20)11-4-3-10(12-13(11)16-21-15-12)18-6-5-9(7-18)14-8-22/h3-4,9H,5-7H2,1-2H3/t9-/m1/s1
• InChIKey: YMXYIIXTKUQWPC-SECBINFHSA-N

Properties

• Density: 1.565g/cm³ (Cal.)
• Boiling point: 564.888°C at 760 mmHg (Cal.)
• Flash point: 295.434°C (Cal.)
• Refractive index: 1.728 (Cal.)