(R)-(+)-DBD-Pro-COCl [=(R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-yl)-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination] - ≥95%(HPLC) , CAS No.150993-62-7

CAS: 150993-62-7 Cat. No.: R160858 Molecular Weight: 358.8 EC Number: 634-903-1 PubChem CID: 192501

GRADE & PURITY ≥95%(HPLC)

Synonyms

(R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-yl)benzofurazan | DTXSID70164683 | 2-Pyrrolidinecarbonyl chloride, 1-[7-[(dimethylamino)sulfonyl]-2,1,3-benzoxadiazol-4-yl]-, (2R)- (9CI) | (R)-1-(7-(N,N-Dimethylsulfamoyl)benzo[c][1,2,5]

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(R)-(+)-4-(N, N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-yl)benzofurazan | DTXSID70164683 | 2-Pyrrolidinecarbonyl chloride, 1-[7-[(dimethylamino)sulfonyl]-2, 1, 3-benzoxadiazol-4-yl]-, (2R)- (9CI) | (R)-1-(7-(N, N-Dimethylsulfamoyl)benzo[c][1, 2, 5]

Specifications & Purity

≥95%(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

≥95%(HPLC)

Names and Identifiers

• Canonical Smiles: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CCCC3C(=O)Cl
• IUPAC Name: (2R)-1-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]pyrrolidine-2-carbonyl chloride
• InChIKey: ZPBKQTOHYMFDLD-SECBINFHSA-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-/m1/s1
• Isomeric SMILES: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CCC[C@@H]3C(=O)Cl
• PubChem CID: 192501
• Molecular Weight: 358.8
• Reaxy-Rn: 11148085

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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 Azacyclic compounds Acyl chlorides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Proline or derivatives - Benzoxadiazole - Pyrrolidine carboxylic acid or derivatives - Tertiary aliphatic/aromatic amine - 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 - Azacycle - Acyl chloride - Organoheterocyclic compound - Acyl halide - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organopnictogen compound - Carbonyl group - Organic oxide - Amine - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive,Heat Sensitive
• Specific Rotation[α]: 44° (C=0.2,CHCl3)
• Molecular Weight: 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