ChemSpider 2D Image | 4-Methylidene-5-One | C8H13N3O3

4-Methylidene-5-One

  • Molecular FormulaC8H13N3O3
  • Average mass199.207 Da
  • Monoisotopic mass199.095688 Da
  • ChemSpider ID16744102

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{2-[(1S)-1-Aminoethyl]-5-hydroxy-4-methyl-1H-imidazol-1-yl}acetic acid [ACD/IUPAC Name]
{2-[(1S)-1-Aminoethyl]-5-hydroxy-4-methyl-1H-imidazol-1-yl}essigsäure [German] [ACD/IUPAC Name]
1H-Imidazole-1-acetic acid, 2-[(1S)-1-aminoethyl]-5-hydroxy-4-methyl- [ACD/Index Name]
2-[(1S)-1-aminoethyl]-1-carboxymethyl-5-hydroxy-4-methylimidazole
4-Methylidene-5-One
Acide {2-[(1S)-1-aminoéthyl]-5-hydroxy-4-méthyl-1H-imidazol-1-yl}acétique [French] [ACD/IUPAC Name]
2-{2-[(1S)-1-aminoethyl]-5-hydroxy-4-methyl-1H-imidazol-1-yl}acetic acid

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LI7 [DBID]
  • Miscellaneous

    • Chemical Class:

      A hydroxyimidazole that has an imidazole core with carboxymethyl, 1-aminoethyl, methyl and hydroxy groups at the 1-, 2-, 4- and 5-positions respectively (the <stereo>S</stereo> enantiomer). ChEBI CHEBI:44061
      A hydroxyimidazole that has an imidazole core with carboxymethyl, 1-aminoethyl, methyl and hydroxy groups at the 1-, 2-, 4- and 5-positions respectively (the S enantiomer). ChEBI CHEBI:44061

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 466.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 235.9±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 48.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): -3.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 135.3±7.0 cm3

Click to predict properties on the Chemicalize site


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