3,4-Dihydro-4-oxo-1,2,3-benzotriazine - ≥98%(HPLC) , CAS No.90-16-4

CAS: 90-16-4 Cat. No.: D155481 Molecular Weight: 147.14 EC Number: 201-971-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-Ketobenzo-1,2,3(3H)-triazine | FT-0606216 | LASALOCID [USAN] | Q659468 | 3H-1,2,3-Benzotriazin-4-one | 3,4-Dihydro-4-oxo-1,2,3-benzotriazine | STK648031 | Z56943376 | 4-Ketobenz-1,3-triazine | STL146421 | 4-Ketobenztriazine | HSDB 5270 | K0003 | MFCD000

Storage

Room temperature

Shipped In

Normal

Overview

Product Describtion:

1,2,3-Benzotriazin-4(3H)-one is an 1,2,3-benzotriazine derivative. 1,2,3-Benzotriazin-4(3H)-one undergoes thermal condensation with α-amino acids to yield 3H-1,4-benzodiazepin-(1H,4H)-2,5-diones. 1,2,3-benzotriazin-4(3H)-one on thermolysis yields quinazolino[3,2-c][1,2,3]benzotriazin-8-one.

Specifications

Synonyms

4-Ketobenzo-1, 2, 3(3H)-triazine | FT-0606216 | LASALOCID [USAN] | Q659468 | 3H-1, 2, 3-Benzotriazin-4-one | 3, 4-Dihydro-4-oxo-1, 2, 3-benzotriazine | STK648031 | Z56943376 | 4-Ketobenz-1, 3-triazine | STL146421 | 4-Ketobenztriazine | HSDB 5270 | K0003 | MFCD000

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488202855
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202855
• Canonical Smiles: C1=CC=C2C(=C1)C(=O)NN=N2
• IUPAC Name: 3H-1,2,3-benzotriazin-4-one
• InChIKey: DMSSTTLDFWKBSX-UHFFFAOYSA-N
• INCHI: 1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)NN=N2
• WGK Germany: 3
• RTECS: DM0800000
• Molecular Weight: 147.14
• Reaxy-Rn: 124996
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124996&ln=

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 Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,2,3-triazine - Triazinone - Triazine - Benzenoid - 1,2,3-triazine - Vinylogous amide - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - 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

• Solubility: Soluble in most organic solvents.
• Melt Point(°C): 218 °C(dec.)
• Molecular Weight: 147.130 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 147.043 Da
• Monoisotopic Mass: 147.043 Da
• Topological Polar Surface Area: 53.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 202.000
• 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