7-[(3S)-3-Isothiocyanatopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

Base Information

• Chemical Name: 7-[(3S)-3-Isothiocyanatopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• CAS No.: 163927-32-0
• Molecular Formula: C13H15 N5 O3 S2
• Molecular Weight: 353.42
• Hs Code.: 2935009090
• DSSTox Substance ID: DTXSID40585023
• Nikkaji Number: J637.356I
• Mol file: 163927-32-0.mol

Synonyms:163927-32-0;(S)-(+)-DBD-Py-NCS;7-[(3S)-3-Isothiocyanatopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide;(S)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)-2,1,3-benzoxadiazole;(S)-7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethylbenzo[c][1,2,5]oxadiazole-4-sulfonamide;YMXYIIXTKUQWPC-VIFPVBQESA-N;DTXSID40585023;MFCD00792588;AKOS015910899;2,1,3-Benzoxadiazole-4-sulfonamide,7-[(3S)-3-isothiocyanato-1-pyrrolidinyl]-N,N-dimethyl-;AS-57032;T70379;(S)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)benzofurazan;(s)-4-(3-isothiocyanatopyrrolidin-1-yl)-7-(N,N-dimethylaminosulfonyl)-2,1,3-benzoxadiazole;(S)-4-(n,n-dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidino)-2,1,3-benzoxadiazole;(S)-(+)-4-(3-isothiocyanatopyrrolidin-1-yl)-7-(N,N-dimethylaminosulfonyl)-2,1,3-benzoxadiazole;(S)-(+)-DBD-PY-NCS [=(S)-(+)-4-(N,N-DIMETHYLAMINOSULFONYL)-7-(3-ISOTHIOCYANATOPYRROLIDIN-1-YL)-2,1,3-BENZOXADIAZOLE] [FOR HPLC LABELING]

Chemical Property of 7-[(3S)-3-Isothiocyanatopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

Chemical Property:

• Vapor Pressure: 8.79E-13mmHg at 25°C
• Melting Point: 157-160 °C
• Boiling Point: 564.9°C at 760 mmHg
• Flash Point: 295.4°C
• PSA: 132.37000
• Density: 1.56g/cm³
• LogP: 2.30040
• Storage Temp.: Refrigerator
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 353.06163170
• Heavy Atom Count: 23
• Complexity: 587

Purity/Quality:

98%,99%, ^*data from raw suppliers

(S)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)-2,1,3-benzoxadiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CCC(C3)N=C=S
• Isomeric SMILES: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CC[C@@H](C3)N=C=S
• Uses: (S)-(+)-DBD-PY-NCS is a fluorescent derivatizing agent used to resolve enantiomers. (S)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)-2,1,3-benzoxadiazole is a fluorescent derivatizing agent used to resolve enantiomers.