4,5-Imidazoledicarboxylic acid - ≥97% , CAS No.570-22-9

CAS: 570-22-9 Cat. No.: I107066 Molecular Weight: 156.1 Beilstein Registry Number: 147774 EC Number: 209-327-5

GRADE & PURITY ≥97%

Synonyms

DS-1950 | SCHEMBL245 | BRN 0147774 | 4,5-Imidazoledicarboxylate | F0266-0718 | FT-0617152 | J-640097 | DTXSID6060349 | EINECS 209-327-5 | UNII-DP9E7PEL2M | A8143 | Q-200419 | alpha,beta-imidazole dicarboxylic acid | AKOS000271189 | TS-00079 | I0003 | IMID

Storage

Room temperature

Shipped In

Normal

Overview

4,5-Imidazoledicarboxylic Acid is an intermediate used in the synthesis of N-substituted cyclic imides with anticancer and anti-inflammatory activities. it is also used to prepare imidazolecarboxamide derivatives with cannabinoid CB2 receptor antagonistic activities.

Specifications

Synonyms

DS-1950 | SCHEMBL245 | BRN 0147774 | 4, 5-Imidazoledicarboxylate | F0266-0718 | FT-0617152 | J-640097 | DTXSID6060349 | EINECS 209-327-5 | UNII-DP9E7PEL2M | A8143 | Q-200419 | alpha, beta-imidazole dicarboxylic acid | AKOS000271189 | TS-00079 | I0003 | IMID

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488184141
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184141
• Canonical Smiles: C1=NC(=C(N1)C(=O)O)C(=O)O
• IUPAC Name: 1H-imidazole-4,5-dicarboxylic acid
• InChIKey: ZEVWQFWTGHFIDH-UHFFFAOYSA-N
• INCHI: 1S/C5H4N2O4/c8-4(9)2-3(5(10)11)7-1-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
• Isomeric SMILES: C1=NC(=C(N1)C(=O)O)C(=O)O
• WGK Germany: 3
• RTECS: NI4760000
• Molecular Weight: 156.1
• Beilstein: 147774
• Reaxy-Rn: 147774
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=147774&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Carbonylimidazoles
• Alternative Parents: Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acids 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 - Heteroaromatic compound - Vinylogous amide - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 280-285°C
• Molecular Weight: 156.100 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 156.017 Da
• Monoisotopic Mass: 156.017 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 193.000
• 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

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