ChemSpider 2D Image | (2E,3E)-2-[({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)imino]-5-phosphono-3-pentenoic acid | C13H18N2O10P2

(2E,3E)-2-[({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)imino]-5-phosphono-3-pentenoic acid

  • Molecular FormulaC13H18N2O10P2
  • Average mass424.237 Da
  • Monoisotopic mass424.043671 Da
  • ChemSpider ID21395577

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,3E)-2-[({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)imino]-5-phosphono-3-pentenoic acid [ACD/IUPAC Name]
(2E,3E)-2-[({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)imino]-5-phosphono-3-pentensäure [German] [ACD/IUPAC Name]
3-Pentenoic acid, 2-[[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methyl]imino]-5-phosphono-, (2E,3E)- [ACD/Index Name]
Acide (2E,3E)-2-[({3-hydroxy-2-méthyl-5-[(phosphonooxy)méthyl]-4-pyridinyl}méthyl)imino]-5-phosphono-3-penténoïque [French] [ACD/IUPAC Name]
2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID

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

Density: 1.7±0.1 g/cm3
Boiling Point: 877.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.6±3.0 kJ/mol
Flash Point: 484.6±37.1 °C
Index of Refraction: 1.644
Molar Refractivity: 88.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -3.06
ACD/LogD (pH 5.5): -8.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 227 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 87.3±7.0 dyne/cm
Molar Volume: 244.8±7.0 cm3

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