Dimethyl 4,5-imidazoledicarboxylate - ≥97% , CAS No.3304-70-9

CAS: 3304-70-9 Cat. No.: D138682 Peso molecular: 184.15 Número EC: 692-746-4

GRADE & PURITY ≥97%

Synonyms

1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester | 1H-Imidazole-4,5-dicarboxylic acid, dimethyl ester | 58GQ20G9W6 | 4,5-dimethoxycarbonyl-imidazole | EN300-222041 | 274Z75I9BQ | AKOS004117730 | FT-0625064 | AS-11909 | SY021992 | 3,4-Benzo-1,2,5-thi

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1H-Imidazole-4, 5-dicarboxylic acid, 4, 5-dimethyl ester | 1H-Imidazole-4, 5-dicarboxylic acid, dimethyl ester | 58GQ20G9W6 | 4, 5-dimethoxycarbonyl-imidazole | EN300-222041 | 274Z75I9BQ | AKOS004117730 | FT-0625064 | AS-11909 | SY021992 | 3, 4-Benzo-1, 2, 5-thi

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504755104
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755104
• Sonrisas canónicas: COC(=O)C1=C(N=CN1)C(=O)OC
• IUPAC Name: dimethyl 1H-imidazole-4,5-dicarboxylate
• InChIKey: CUIWFAXEALIQJS-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O4/c1-12-6(10)4-5(7(11)13-2)9-3-8-4/h3H,1-2H3,(H,8,9)
• Isómeros SMILES: COC(=O)C1=C(N=CN1)C(=O)OC
• WGK Alemania: 3
• Peso molecular: 184.15
• Reaxy-Rn: 162703
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=162703&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Carbonylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Carbonylimidazoles
• Alternative Parents: Dicarboxylic acids and derivatives Vinylogous amides Methyl esters Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazole-4-carbonyl group - Dicarboxylic acid or derivatives - Methyl ester - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
• 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

• Solubilidad: Solubility in hot Water almost transparency
• Punto de fusión (°C): 207-212°C
• Peso molecular: 184.150 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 184.048 Da
• Monoisotopic Mass: 184.048 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 219.000
• 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