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

C7H8N2O4CAS 3304-70-9184.15 g/mol

Open in Covalent MOL file
OONHNOO
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

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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)

Weigh it out

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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-imidazole-5-carboxylate17325-26-747 % similar Methyl 1H-1,2,4-triazole-5-carboxylate4928-88-547 % similar Methyl 1H-1,3-benzodiazole-5-carboxylate26663-77-446 % similar Methyl 3-chloropyrazine-2-carboxylate27825-21-446 % similar Methyl 3-bromopyrazine-2-carboxylate51171-02-946 % similar Methyl 3-chloro-1H-pyrrole-2-carboxylate226410-00-045 % similar 2,3-Dimethyl 2,3-pyridinedicarboxylate605-38-945 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Dimethoxy-3-nitropyridine18677-41-3 2-(5-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid20924-05-4 Ethyl 1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinecarboxylate28485-17-8 Dimethyl 1H-pyrazole-3,5-dicarboxylate4077-76-3 Ethyl 4-Nitropyrrole-2-carboxylate5930-92-7 2,6-Dimethoxypyrimidine-4-carboxylic acid59864-30-1

Elsewhere

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