3-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)propanoic acid - ≥95% , CAS No.51672-79-8

CAS: 51672-79-8 Cat. No.: O1070988 Molecular Weight: 219.2 EC Number: 139-104-7 PubChem CID: 4245760

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(N=N2)CCC(=O)O
• IUPAC Name: 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
• InChIKey: AHKDQGZBLDBPNI-UHFFFAOYSA-N
• INCHI: 1S/C10H9N3O3/c14-9(15)5-6-13-10(16)7-3-1-2-4-8(7)11-12-13/h1-4H,5-6H2,(H,14,15)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)N(N=N2)CCC(=O)O
• PubChem CID: 4245760
• Molecular Weight: 219.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzo-1,2,3-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzo-1,2,3-triazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,2,3-triazines
• Alternative Parents: Triazinones Benzenoids 1,2,3-triazines Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,2,3-triazine - Triazinone - Triazine - Benzenoid - 1,2,3-triazine - Heteroaromatic compound - Lactam - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,2,3-triazines. These are organic compounds containing a 1,2,3-triazine ring fused to a benzene ring.
• 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: 219.200 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 219.064 Da
• Monoisotopic Mass: 219.064 Da
• Topological Polar Surface Area: 82.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 329.000
• 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