chempirical

1-Methyl-1H-imidazole-4,5-dicarboxylic acid

C6H6N2O4CAS 19485-38-2170.12 g/mol

Open in Covalent MOL file
NNOOHOOH
Carboxylic acid

Properties

Molecular formula
C6H6N2O4
Molar mass
170.12 g/mol
Exact mass
170.0328 Da
Melting point
262–263 °C
logP
-0.18Crippen estimate
Polar surface area
92.4 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Identifiers

CAS number
19485-38-2
SMILES
Cn1cnc(C(=O)O)c1C(=O)O
InChIKey
YARDQACXPOQDMO-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O4/c1-8-2-7-3(5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)

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Names and synonyms

7 names
  • 1H-Imidazole-4,5-dicarboxylic acid, 1-methyl-
  • Imidazole-4,5-dicarboxylic acid, 1-methyl-
  • 1-Methylimidazole-4,5-dicarboxylic acid
  • 1-Methyl-4,5-dicarboxyimidazole
  • IEM 1573
  • 4,5-Dicarboxy-N-methylimidazole
  • 1-Methy-4,5-imidazoledicarboxylic acid

Work with 1-Methyl-1H-imidazole-4,5-dicarboxylic acid

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

1-Methyl-1H-imidazole-2-carboxylic acid20485-43-249 % similar 1-Methyl-1H-pyrrole-2-carboxylic acid6973-60-042 % similar 3-Methylpicolinic acid4021-07-239 % similar 3-Amino-2-pyrazinecarboxylic acid5424-01-139 % similar Imidazole-4,5-dicarboxylic acid570-22-939 % similar 5-Methyl-2,3-pyridinedicarboxylic acid53636-65-038 % similar 1,5-Dimethyl-1H-pyrazole-3-carboxylic acid5744-59-238 % similar Quinolinic acid89-00-938 % similar

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

Same formula

Methyl 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate6153-44-2

Elsewhere

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