4-(7-Nitro-benzo[1,2,5]oxadiazol-4-ylamino)-benzoic acid , CAS No.389076-27-1

CAS: 389076-27-1 Cat. No.: N1286886 Molecular Weight: 300.23

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Shipped In

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)O)NC2=CC=C(C3=NON=C23)[N+](=O)[O-]
• IUPAC Name: 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
• InChIKey: ZEIZFLAEFWOEKQ-UHFFFAOYSA-N
• INCHI: 1S/C13H8N4O5/c18-13(19)7-1-3-8(4-2-7)14-9-5-6-10(17(20)21)12-11(9)15-22-16-12/h1-6,14H,(H,18,19)
• Molecular Weight: 300.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Benzoic acids Benzoxadiazoles Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Furazans Heteroaromatic compounds Amino acids Secondary amines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoxadiazole - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Azole - Heteroaromatic compound - Furazan - Oxadiazole - Amino acid or derivatives - Amino acid - Organic nitro compound - C-nitro compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Allyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Organic zwitterion - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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

• Molecular Weight: 300.230 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 300.049 Da
• Monoisotopic Mass: 300.049 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 435.000
• 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