ChemSpider 2D Image | AS101 | C25H31N7O6

AS101

  • Molecular FormulaC25H31N7O6
  • Average mass525.557 Da
  • Monoisotopic mass525.233582 Da
  • ChemSpider ID9436022
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-5-(2,6-Dioxo-1,3-dipropyl-1,2,3,6-tetrahydro-8H-purin-8-yliden)-1-methyl-2,5-dihydro-1H-pyrazol-3-yl-N-(3,4-dimethoxyphenyl)glycinat [German] [ACD/IUPAC Name]
(5Z)-5-(2,6-Dioxo-1,3-dipropyl-1,2,3,6-tetrahydro-8H-purin-8-ylidene)-1-methyl-2,5-dihydro-1H-pyrazol-3-yl N-(3,4-dimethoxyphenyl)glycinate [ACD/IUPAC Name]
AS101
Glycine, N-(3,4-dimethoxyphenyl)-, (5Z)-2,5-dihydro-1-methyl-5-(1,2,3,6-tetrahydro-2,6-dioxo-1,3-dipropyl-8H-purin-8-ylidene)-1H-pyrazol-3-yl ester [ACD/Index Name]
N-(3,4-Diméthoxyphényl)glycinate de (5Z)-5-(2,6-dioxo-1,3-dipropyl-1,2,3,6-tétrahydro-8H-purin-8-ylidène)-1-méthyl-2,5-dihydro-1H-pyrazol-3-yle [French] [ACD/IUPAC Name]
[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl] 2-[(3,4-dimethoxyphenyl)amino]acetate
AS 101|AS-101

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

AS 101 [DBID]
AS-101 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 598.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.0±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 137.5±0.5 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.64
ACD/KOC (pH 5.5): 87.81
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.65
ACD/KOC (pH 7.4): 87.93
Polar Surface Area: 137 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 378.5±7.0 cm3

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