DBD-NCS [=4-(N,N-Dimethylaminosulfonyl)-7-isothiocyanato-2,1,3-benzoxadiazole] [for HPLC Labeling and Edman Degradation] , CAS No.147611-81-2

CAS: 147611-81-2 Cat. No.: D405672 Peso molecular: 284.31 Número EC: 677-148-3

Synonyms

DBD-NCS [=4-(N,N-Dimethylaminosulfonyl)-7-isothiocyanato-2,1,3-benzoxadiazole] [for HPLC Labeling and Edman Degradation] | DTXSID00163760 | 4-Benzofurazansulfonamide, 7-isothiocyanato-N,N-dimethyl- | XFA61181 | 4-(N,N-Dimethylaminosulfonyl)-7-isothiocyana

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

DBD-NCS [=4-(N, N-Dimethylaminosulfonyl)-7-isothiocyanato-2, 1, 3-benzoxadiazole] [for HPLC Labeling and Edman Degradation] | DTXSID00163760 | 4-Benzofurazansulfonamide, 7-isothiocyanato-N, N-dimethyl- | XFA61181 | 4-(N, N-Dimethylaminosulfonyl)-7-isothiocyana

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N=C=S
• IUPAC Name: 7-isothiocyanato-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• InChIKey: SUOZAUUDBKHLHQ-UHFFFAOYSA-N
• INCHI: 1S/C9H8N4O3S2/c1-13(2)18(14,15)7-4-3-6(10-5-17)8-9(7)12-16-11-8/h3-4H,1-2H3
• Isómeros SMILES: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N=C=S
• Peso molecular: 284.31
• Reaxy-Rn: 7384123
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7384123&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxadiazoles
• Alternative Parents: Organosulfonamides Benzenoids Heteroaromatic compounds Furazans Aminosulfonyl compounds Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxadiazole - Organosulfonic acid amide - Benzenoid - Azole - Furazan - Oxadiazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Isothiocyanate - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Heat Sensitive
• Punto de fusión (°C): 126 °C
• Peso molecular: 284.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 284.004 Da
• Monoisotopic Mass: 284.004 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 455.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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