Cas no 62366-55-6 (1H-Imidazole-2-carboxylic acid, 1-ethyl-, ethyl ester)

1H-Imidazole-2-carboxylic acid, 1-ethyl-, ethyl ester structure
62366-55-6 structure
Product Name:1H-Imidazole-2-carboxylic acid, 1-ethyl-, ethyl ester
CAS No:62366-55-6
MF:C8H12N2O2
MW:168.193081855774
CID:447805
PubChem ID:12325301
Update Time:2024-11-07

1H-Imidazole-2-carboxylic acid, 1-ethyl-, ethyl ester Chemical and Physical Properties

Names and Identifiers

    • 1H-Imidazole-2-carboxylic acid, 1-ethyl-, ethyl ester
    • ethyl 1-ethylimidazole-2-carboxylate
    • Ethyl 1-ethyl-1H-imidazole-2-carboxylate
    • 62366-55-6
    • CS-0370631
    • DTXSID90489421
    • DB-170920
    • SCHEMBL12706154
    • Inchi： 1S/C8H12N2O2/c1-3-10-6-5-9-7(10)8(11)12-4-2/h5-6H,3-4H2,1-2H3
    • InChI Key： JLNZRIDJFKOMSD-UHFFFAOYSA-N
    • SMILES： C1(C(OCC)=O)N(CC)C=CN=1

Computed Properties

  • Exact Mass: 168.08996
  • Monoisotopic Mass: 168.089877630g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 4
  • Complexity: 161
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.9
  • Topological Polar Surface Area: 44.1?2

Experimental Properties

  • Density: 1.11±0.1 g/cm3(Predicted)
  • Melting Point: 0.7 °C
  • Boiling Point: 268.7±23.0 °C(Predicted)
  • PSA: 44.12
  • pka: 4.12±0.31(Predicted)

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