ChemSpider 2D Image | 1-[4-(3-Chlorobenzyl)-1-piperazinyl]-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-propanyl benzoate | C28H31ClN6O4

1-[4-(3-Chlorobenzyl)-1-piperazinyl]-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-propanyl benzoate

  • Molecular FormulaC28H31ClN6O4
  • Average mass551.036 Da
  • Monoisotopic mass550.209534 Da
  • ChemSpider ID181537

More details:






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

1-[4-(3-Chlorbenzyl)-1-piperazinyl]-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-propanyl-benzoat [German] [ACD/IUPAC Name]
1-[4-(3-Chlorobenzyl)-1-piperazinyl]-3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-propanyl benzoate [ACD/IUPAC Name]
1H-Purine-2,6-dione, 7-[2-(benzoyloxy)-3-[4-[(3-chlorophenyl)methyl]-1-piperazinyl]propyl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
Benzoate de 1-[4-(3-chlorobenzyl)-1-pipérazinyl]-3-(1,3-diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)-2-propanyle [French] [ACD/IUPAC Name]
1-[4-(3-CHLOROBENZYL)PIPERAZIN-1-YL]-3-(1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL)PROPAN-2-YL BENZOATE
19977-07-2 [RN]
1H-Purine-2,6-dione,7-[2-(benzoyloxy)-3-[4-[(3-chlorophenyl)methyl]-1-piperazinyl]propyl]-3,7-dihydro-1,3-dimethyl-
1-Piperazineethanol, 4-(m-chlorobenzyl)-α-(1,3-dimethyl-7-xanthiny lmethyl)-, benzoate (ester)
1-Piperazineethanol, 4-(m-chlorobenzyl)-α-(1,3-dimethyl-7-xanthinylmethyl)-, benzoate (ester)
56541-70-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0601226 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 737.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 399.7±35.7 °C
Index of Refraction: 1.663
Molar Refractivity: 149.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 19.69
ACD/KOC (pH 5.5): 137.31
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 244.09
ACD/KOC (pH 7.4): 1702.29
Polar Surface Area: 91 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 404.6±7.0 cm3

Click to predict properties on the Chemicalize site






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