NBD-COCl [=4-(N-Chloroformylmethyl-N-methylamino)-7-nitro-2,1,3-benzoxadiazole] [for HPLC Labeling] - ≥92%(T) , CAS No.140164-85-8

CAS: 140164-85-8 Cat. No.: N159648 Molecular Weight: 270.63 EC Number: 677-150-4

GRADE & PURITY ≥92%(T)

Synonyms

2-[METHYL(7-NITRO-2,1,3-BENZOXADIAZOL-4-YL)AMINO]ACETYL CHLORIDE | SCHEMBL4942785 | 4-(N-Chloroformylmethyl-N-methylamino)-7-nitro-2,1,3-benzoxadiazole | NBD-COCl | MFCD02093432 | NBD-COCL [=4-(N-Chloromethylformyl-N-methylamino)-7-nitro-2,1,3-benzoxadiaz

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-[METHYL(7-NITRO-2, 1, 3-BENZOXADIAZOL-4-YL)AMINO]ACETYL CHLORIDE | SCHEMBL4942785 | 4-(N-Chloroformylmethyl-N-methylamino)-7-nitro-2, 1, 3-benzoxadiazole | NBD-COCl | MFCD02093432 | NBD-COCL [=4-(N-Chloromethylformyl-N-methylamino)-7-nitro-2, 1, 3-benzoxadiaz

Specifications & Purity

≥92%(T)

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥92%(T)

Names and Identifiers

• Canonical Smiles: CN(CC(=O)Cl)C1=CC=C(C2=NON=C12)[N+](=O)[O-]
• IUPAC Name: 2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl chloride
• InChIKey: BLKGIXBLRWZLKS-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClN4O4/c1-13(4-7(10)15)5-2-3-6(14(16)17)9-8(5)11-18-12-9/h2-3H,4H2,1H3
• Isomeric SMILES: CN(CC(=O)Cl)C1=CC=C(C2=NON=C12)[N+](=O)[O-]
• Molecular Weight: 270.63
• Reaxy-Rn: 32038897
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32038897&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 Nitroaromatic compounds Dialkylarylamines Benzenoids Heteroaromatic compounds Furazans Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Acyl chlorides Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzoxadiazole - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Benzenoid - Azole - Furazan - Oxadiazole - Heteroaromatic compound - Organic nitro compound - Tertiary amine - C-nitro compound - Organoheterocyclic compound - Oxacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Acyl chloride - Acyl halide - Organic oxoazanium - Organic salt - Organochloride - Organonitrogen compound - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Amine - Organic zwitterion - Hydrocarbon derivative - 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: Moisture Sensitive,Heat Sensitive
• Molecular Weight: 270.630 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 270.016 Da
• Monoisotopic Mass: 270.016 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 350.000
• 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