chempirical

4,5-Dimethyl 1H-imidazole-4,5-dicarboxylate

C7H8N2O4CAS 3304-70-9184.15 g/mol

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OONNHOO
Ester

Properties

Molecular formula
C7H8N2O4
Molar mass
184.15 g/mol
Exact mass
184.0484 Da
Melting point
200–203 °C
logP
-0.02Crippen estimate
Polar surface area
81.3 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2

Identifiers

CAS number
3304-70-9
SMILES
COC(=O)c1nc[nH]c1C(=O)OC
InChIKey
CUIWFAXEALIQJS-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O4/c1-12-6(10)4-5(7(11)13-2)9-3-8-4/h3H,1-2H3,(H,8,9)

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Names and synonyms

8 names
  • 1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester
  • Imidazole-4,5-dicarboxylic acid, dimethyl ester
  • 1H-Imidazole-4,5-dicarboxylic acid, dimethyl ester
  • Dimethyl imidazole-4,5-dicarboxylate
  • Dimethyl 1H-imidazole-4,5-dicarboxylate
  • NSC 44628
  • NSC 44693
  • Imidazol-4,5-dicarboxylic acid dimethyl ester

Work with 4,5-Dimethyl 1H-imidazole-4,5-dicarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Amino-3-(methoxycarbonyl)pyrazine16298-03-650 % similar Methyl 1H-1,2,4-triazole-5-carboxylate4928-88-547 % similar Methyl 3-chloropyrazine-2-carboxylate27825-21-446 % similar 2,3-Dimethyl 2,3-pyridinedicarboxylate605-38-945 % similar Methyl 5-bromothiazole-4-carboxylate913836-22-344 % similar 2-Propyl-1H-imidazole-4,5-dicarboxylic acid dimethyl ester124750-59-043 % similar Methyl 2-pyrimidinecarboxylate34253-03-743 % similar 2,3-Dimethyl 5-methyl-2,3-pyridinedicarboxylate112110-16-443 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl 1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinecarboxylate28485-17-8

Elsewhere

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