ChemSpider 2D Image | Ethyl 1-[2-nitro-4-(2,5,7-trithioxo-1,2,3,4,5,6,7,8-octahydropyrimido[4,5-d]pyrimidin-4-yl)phenyl]-4-piperidinecarboxylate | C20H22N6O4S3

Ethyl 1-[2-nitro-4-(2,5,7-trithioxo-1,2,3,4,5,6,7,8-octahydropyrimido[4,5-d]pyrimidin-4-yl)phenyl]-4-piperidinecarboxylate

  • Molecular FormulaC20H22N6O4S3
  • Average mass506.621 Da
  • Monoisotopic mass506.086456 Da
  • ChemSpider ID102588809

More details:

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

1-[2-Nitro-4-(2,5,7-trithioxo-1,2,3,4,5,6,7,8-octahydropyrimido[4,5-d]pyrimidin-4-yl)phényl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[2-nitro-4-(1,2,3,4,5,6,7,8-octahydro-2,5,7-trithioxopyrimido[4,5-d]pyrimidin-4-yl)phenyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[2-nitro-4-(2,5,7-trithioxo-1,2,3,4,5,6,7,8-octahydropyrimido[4,5-d]pyrimidin-4-yl)phenyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[2-nitro-4-(2,5,7-trithioxo-1,2,3,4,5,6,7,8-octahydropyrimido[4,5-d]pyrimidin-4-yl)phenyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 654.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.4±34.3 °C
Index of Refraction: 1.760
Molar Refractivity: 132.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.24
ACD/KOC (pH 5.5): 943.34
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 44.28
ACD/KOC (pH 7.4): 412.65
Polar Surface Area: 220 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 97.4±5.0 dyne/cm
Molar Volume: 322.3±5.0 cm3

Click to predict properties on the Chemicalize site


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