ChemSpider 2D Image | (2E,4Z,7S)-7-Ammonio-5-formyl-2-hydroxy-2,4-octadienedioate | C9H10NO6

(2E,4Z,7S)-7-Ammonio-5-formyl-2-hydroxy-2,4-octadienedioate

  • Molecular FormulaC9H10NO6
  • Average mass228.179 Da
  • Monoisotopic mass228.051361 Da
  • ChemSpider ID26331082
  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2E,4Z,7S)-7-Ammonio-5-formyl-2-hydroxy-2,4-octadiendioat [German] [ACD/IUPAC Name]
(2E,4Z,7S)-7-Ammonio-5-formyl-2-hydroxy-2,4-octadienedioate [ACD/IUPAC Name]
(2E,4Z,7S)-7-Ammonio-5-formyl-2-hydroxy-2,4-octadiènedioate [French] [ACD/IUPAC Name]
2,4-Octadienedioic acid, 7-amino-5-formyl-2-hydroxy-, inner salt, ion(1-), (2E,4Z,7S)- [ACD/Index Name]
(2E,4Z,7S)-7-ammonio-5-formyl-2-hydroxyocta-2,4-dienedioate
(2E,4Z,7S)-7-azaniumyl-5-formyl-2-hydroxyocta-2,4-dienedioate
5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde anion
5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-)
  • Miscellaneous
    • Chemical Class:

      An alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a ; cationic amino group; major species at pH 7.3 . ChEBI CHEBI:58227
      An alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a cationic amino group; major species at pH 7.3. ChEBI CHEBI:58227

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

Density:
Boiling Point: 565.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.5±6.0 kJ/mol
Flash Point: 295.6±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -4.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability:
Surface Tension:
Molar Volume:

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