3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid - ≥97% , CAS No.113942-30-6

CAS: 113942-30-6 Cat. No.: M189775 Peso molecular: 195.14 Número EC: 679-519-5

GRADE & PURITY ≥97%

Synonyms

3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid | DS-0860 | 3-Methyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid | 3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d]-[1,2,3,5]tetrazine-8-carboxylic acid | 3-Methyl-4-oxo-3,4

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

3-methyl-4-oxoimidazo[5, 1-d][1, 2, 3, 5]tetrazine-8-carboxylic acid | DS-0860 | 3-Methyl-4-oxo-3, 4-dihydro-imidazo[5, 1-d][1, 2, 3, 5]tetrazine-8-carboxylic acid | 3-Methyl-4-oxo-3, 4-dihydroimidazo[5, 1-d]-[1, 2, 3, 5]tetrazine-8-carboxylic acid | 3-Methyl-4-oxo-3, 4

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504766774
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766774
• Sonrisas canónicas: CN1C(=O)N2C=NC(=C2N=N1)C(=O)O
• IUPAC Name: 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
• InChIKey: VVTMIOYTNALQAW-UHFFFAOYSA-N
• INCHI: 1S/C6H5N5O3/c1-10-6(14)11-2-7-3(5(12)13)4(11)8-9-10/h2H,1H3,(H,12,13)
• Isómeros SMILES: CN1C(=O)N2C=NC(=C2N=N1)C(=O)O
• Peso molecular: 195.14
• Reaxy-Rn: 7133630
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7133630&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazotetrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazotetrazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazotetrazines
• Alternative Parents: Carbonylimidazoles Tetrazines N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazotetrazine - Imidazole-4-carbonyl group - N-substituted imidazole - Tetrazine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazotetrazines. These are organic polycyclic compounds containing an imidazole ring fused to a tetrazine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Tetrazine is a six-membered aromatic heterocycle made up of four nitrogen atoms and a two carbon atoms.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Heat Sensitive
• Punto de fusión (°C): 163 °C(dec.)
• Peso molecular: 195.140 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 195.039 Da
• Monoisotopic Mass: 195.039 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 317.000
• 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