1-Methyl-4-[Methyl(Methylcarbamoyl)Amino]-1H-Imidazole-5-Carboxylic Acid

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Properties Simple | Detailed

Formula C8H12N4O3
IUPAC Name 3-methyl-5-[methyl(methylcarbamoyl)amino]imidazol-3-ium-4-ylium-4-carboxylic acid
Molecular Mass 212.206 g·mol−1
Heat of Formation -417.5 ± 16.7 kJ·mol−1
Dipole Moment 7.33 ± 1.08 D
Volume 241.71 Å 3
Surface Area 229.58 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy 2.36 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-imidazole-5-carboxylic acid, 1-methyl-4-(methyl((methylamino)carbonyl)amino)-
  • 3-methyl-5-(methyl-(methylcarbamoyl)amino)-4-imidazolecarboxylic acid
  • 3-methyl-5-(methyl-(methylcarbamoyl)amino)imidazole-4-carboxylic acid
  • caffeidine acid
CAS Number(s)
  • 54536-15-1
InChIKey KCDXKHFRZVPYRR-UHFFFAOYSA-N
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