N-(7-Nitro-2,1,3-benzoxadiazol-4-yl)glycine - ≥97% , CAS No.18333-80-7

CAS: 18333-80-7 Cat. No.: N1012624 Molecular Weight: 238.160

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCC(=O)O
• IUPAC Name: 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetic acid
• InChIKey: BYSBITYSGCGTCO-UHFFFAOYSA-N
• INCHI: 1S/C8H6N4O5/c13-6(14)3-9-4-1-2-5(12(15)16)8-7(4)10-17-11-8/h1-2,9H,3H2,(H,13,14)
• Molecular Weight: 238.160

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 Alpha amino acids

• 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: Alpha amino acids
• Alternative Parents: Benzoxadiazoles Nitroaromatic compounds Secondary alkylarylamines Benzenoids Heteroaromatic compounds Furazans Amino acids Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid - Benzoxadiazole - Nitroaromatic compound - Secondary aliphatic/aromatic amine - Benzenoid - Azole - Furazan - Heteroaromatic compound - Oxadiazole - Amino acid - C-nitro compound - Organic nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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: 238.160 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 238.034 Da
• Monoisotopic Mass: 238.034 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 320.000
• 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