(R)-(-)-DBD-Py-NCS [=(R)-(-)-4-(N,N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)-2,1,3-benzoxadiazole] [for HPLC Labeling] - ≥98%(HPLC) , CAS No.163927-31-9

CAS: 163927-31-9 Cat. No.: R160963 Molecular Weight: 353.42 PubChem CID: 16217521

GRADE & PURITY ≥98%(HPLC)

Synonyms

(R)-(-)-1-[7-(Dimethylaminosulfonyl)benzofurazan-4-yl]pyrrolidin-3-yl isothiocyanate | (R)-(-)-4-(N,N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)-2,1,3-benzoxadiazole | (R)-4-(N,N-DIMETHYLAMINOSULFONYL)-7-(3-ISOTHIOCYANATOPYRROLIDINO)-2,1,3

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(R)-(-)-1-[7-(Dimethylaminosulfonyl)benzofurazan-4-yl]pyrrolidin-3-yl isothiocyanate | (R)-(-)-4-(N, N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)-2, 1, 3-benzoxadiazole | (R)-4-(N, N-DIMETHYLAMINOSULFONYL)-7-(3-ISOTHIOCYANATOPYRROLIDINO)-2, 1, 3

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504768266
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768266
• Canonical Smiles: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CCC(C3)N=C=S
• IUPAC Name: 7-[(3R)-3-isothiocyanatopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• InChIKey: YMXYIIXTKUQWPC-SECBINFHSA-N
• 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
• Isomeric SMILES: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CC[C@H](C3)N=C=S
• PubChem CID: 16217521
• Molecular Weight: 353.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxadiazoles
• Alternative Parents: Dialkylarylamines Organosulfonamides Benzenoids Pyrrolidines Heteroaromatic compounds Furazans Aminosulfonyl compounds Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxadiazole - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzenoid - Organosulfonic acid amide - Azole - Furazan - Oxadiazole - Heteroaromatic compound - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Isothiocyanate - Tertiary amine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Air Sensitive,Heat Sensitive
• Specific Rotation[α]: -285° (C=0.4,CH3CN)
• Molecular Weight: 353.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 353.062 Da
• Monoisotopic Mass: 353.062 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 587.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1