ChemSpider 2D Image | 7-(3-{[(2S)-2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C18H23N5O5

7-(3-{[(2S)-2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC18H23N5O5
  • Average mass389.406 Da
  • Monoisotopic mass389.169922 Da
  • ChemSpider ID32809845

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Purine-2,6-dione, 7-[3-[[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
7-(3-{[(2S)-2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(3-{[(2S)-2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(3-{[(2S)-2-(3,5-Dihydroxyphényl)-2-hydroxyéthyl]amino}propyl)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
258-956-1 [EINECS]
54063-54-6 [RN]
Reproterol [INN] [Wiki]
UNII-11941YC6RN

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

Density: 1.5±0.1 g/cm3
Boiling Point: 723.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 391.3±35.7 °C
Index of Refraction: 1.682
Molar Refractivity: 99.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -3.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 263.2±7.0 cm3

Click to predict properties on the Chemicalize site


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