1,3-Diisopropylimidazolium Hydrogencarbonate (contains varying amounts of 1,3-Diisopropylimidazolium-2-carboxylate) - ≥97% , CAS No.1372124-90-7

CAS: 1372124-90-7 Cat. No.: D404271 Molecular Weight: 214.27 EC Number: 833-986-3

GRADE & PURITY ≥97%

Synonyms

1,3-Diisopropylimidazolium hydrogencarbonate | 1,3-Diisopropyl-1H-imidazol-3-iumhydrogencarbonate | T71741 | D5498 | MFCD31618137 | 1,3-Diisopropylimidazolium Hydrogencarbonate (contains varying amounts of 1,3-Diisopropylimidazolium-2-carboxylate) | 13721

Storage

Argon charged,Room temperature

Specifications

Synonyms

1, 3-Diisopropylimidazolium hydrogencarbonate | 1, 3-Diisopropyl-1H-imidazol-3-iumhydrogencarbonate | T71741 | D5498 | MFCD31618137 | 1, 3-Diisopropylimidazolium Hydrogencarbonate (contains varying amounts of 1, 3-Diisopropylimidazolium-2-carboxylate) | 13721

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488202783
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202783
• Canonical Smiles: CC(C)N1C=C[N+](=C1)C(C)C.C(=O)(O)[O-]
• IUPAC Name: 1,3-di(propan-2-yl)imidazol-1-ium;hydrogen carbonate
• InChIKey: URLYNIQMFSXCCU-UHFFFAOYSA-M
• INCHI: 1S/C9H17N2.CH2O3/c1-8(2)10-5-6-11(7-10)9(3)4;2-1(3)4/h5-9H,1-4H3;(H2,2,3,4)/q+1;/p-1
• Isomeric SMILES: CC(C)N1C=C[N+](=C1)C(C)C.C(=O)(O)[O-]
• Molecular Weight: 214.27
• Reaxy-Rn: 19785609
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19785609&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Heteroaromatic compounds Organic carbonic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: N-substituted imidazole - Heteroaromatic compound - Carbonic acid derivative - Carbonic acid - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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

• Sensitivity: Moisture Sensitive
• Molecular Weight: 214.260 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 214.132 Da
• Monoisotopic Mass: 214.132 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 131.000
• 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: 2

XLogP3