DBD-CO-Hz [=4-(N,N-Dimethylaminosulfonyl)-7-(N-hydrazinocarbonylmethyl-N-methyl)amino-2,1,3-benzoxadiazole] [for HPLC Labeling] - ≥98%(HPLC) , CAS No.179951-63-4

CAS: 179951-63-4 Cat. No.: D155221 Molecular Weight: 328.35 EC Number: 677-149-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

DBD-CO-Hz | Glycine, N-[7-[(dimethylamino)sulfonyl]-2,1,3-benzoxadiazol-4-yl]-N-methyl-, hydrazide | SCHEMBL8815211 | ZINC02379568 | DBD-CO-Hz [=4-(N,N-Dimethylaminosulfonyl)-7-(N-hydrazinocarbonylmethyl-N-methyl)amino-2,1,3-benzoxadiazole] [for HPLC Labe

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DBD-CO-Hz | Glycine, N-[7-[(dimethylamino)sulfonyl]-2, 1, 3-benzoxadiazol-4-yl]-N-methyl-, hydrazide | SCHEMBL8815211 | ZINC02379568 | DBD-CO-Hz [=4-(N, N-Dimethylaminosulfonyl)-7-(N-hydrazinocarbonylmethyl-N-methyl)amino-2, 1, 3-benzoxadiazole] [for HPLC Labe

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: 504770428
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770428
• Canonical Smiles: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N(C)CC(=O)NN
• IUPAC Name: 7-[(2-hydrazinyl-2-oxoethyl)-methylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• InChIKey: CCERXXCKPHMFBQ-UHFFFAOYSA-N
• INCHI: 1S/C11H16N6O4S/c1-16(2)22(19,20)8-5-4-7(10-11(8)15-21-14-10)17(3)6-9(18)13-12/h4-5H,6,12H2,1-3H3,(H,13,18)
• Isomeric SMILES: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N(C)CC(=O)NN
• Molecular Weight: 328.35
• Reaxy-Rn: 55919848
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55919848&ln=

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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzoxadiazoles Dialkylarylamines Organosulfonamides Benzenoids Heteroaromatic compounds Furazans Aminosulfonyl compounds Carboxylic acid hydrazides Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzoxadiazole - Dialkylarylamine - Organosulfonic acid amide - Benzenoid - Azole - Furazan - Oxadiazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Tertiary amine - Carboxylic acid hydrazide - Organoheterocyclic compound - Azacycle - Oxacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: Heat sensitive
• Melt Point(°C): 166 °C
• Molecular Weight: 328.350 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 328.095 Da
• Monoisotopic Mass: 328.095 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 507.000
• 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