(S)-(-)-DBD-Pro-COCl [=(S)-(-)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-yl)-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination] - ≥90%(HPLC) , CAS No.150993-63-8

CAS: 150993-63-8 Cat. No.: S161317 Peso molecular: 358.8 Número EC: 634-902-6 PubChem CID: 44630074

GRADE & PURITY ≥90%(HPLC)

Synonyms

(2S)-1-[7-(DIMETHYLSULFAMOYL)-2,1,3-BENZOXADIAZOL-4-YL]PYRROLIDINE-2-CARBONYL CHLORIDE | (S)-(-)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-yl)-2,1,3-benzoxadiazole | MFCD00191380 | (S)-1-(7-(N,N-Dimethylsulfamoyl)benzo[c][1,2,5]oxadiazol

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

(2S)-1-[7-(DIMETHYLSULFAMOYL)-2, 1, 3-BENZOXADIAZOL-4-YL]PYRROLIDINE-2-CARBONYL CHLORIDE | (S)-(-)-4-(N, N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-yl)-2, 1, 3-benzoxadiazole | MFCD00191380 | (S)-1-(7-(N, N-Dimethylsulfamoyl)benzo[c][1, 2, 5]oxadiazol

Especificaciones y pureza

≥90%(HPLC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

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

Pureza

≥90%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CCCC3C(=O)Cl
• IUPAC Name: (2S)-1-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]pyrrolidine-2-carbonyl chloride
• InChIKey: ZPBKQTOHYMFDLD-VIFPVBQESA-N
• INCHI: 1S/C13H15ClN4O4S/c1-17(2)23(20,21)10-6-5-8(11-12(10)16-22-15-11)18-7-3-4-9(18)13(14)19/h5-6,9H,3-4,7H2,1-2H3/t9-/m0/s1
• Isómeros SMILES: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CCC[C@H]3C(=O)Cl
• PubChem CID: 44630074
• Peso molecular: 358.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Benzoxadiazoles Pyrrolidine carboxylic acids and derivatives Dialkylarylamines Organosulfonamides Benzenoids Heteroaromatic compounds Furazans Aminosulfonyl compounds Oxacyclic compounds Azacyclic compounds Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Proline or derivatives - Benzoxadiazole - Pyrrolidine carboxylic acid or derivatives - Dialkylarylamine - Organosulfonic acid amide - Benzenoid - Azole - Furazan - Oxadiazole - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Tertiary amine - Oxacycle - Acyl chloride - Azacycle - Organoheterocyclic compound - Acyl halide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organic oxide - Carbonyl group - Organosulfur compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: Moisture Sensitive,Heat Sensitive
• Peso molecular: 358.800 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 358.05 Da
• Monoisotopic Mass: 358.05 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 567.000
• 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