ChemSpider 2D Image | Methyl [(6S)-2-methyl-5-oxo-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate | C9H12N4O3

Methyl [(6S)-2-methyl-5-oxo-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

  • Molecular FormulaC9H12N4O3
  • Average mass224.217 Da
  • Monoisotopic mass224.090942 Da
  • ChemSpider ID98607019

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(6S)-2-Méthyl-5-oxo-1,5,6,7-tétrahydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acétate de méthyle [French] [ACD/IUPAC Name]
[1,2,4]Triazolo[1,5-a]pyrimidine-6-acetic acid, 1,5,6,7-tetrahydro-2-methyl-5-oxo-, methyl ester, (6S)- [ACD/Index Name]
Methyl [(6S)-2-methyl-5-oxo-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate [ACD/IUPAC Name]
Methyl-[(6S)-2-methyl-5-oxo-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 315.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 144.7±25.7 °C
Index of Refraction: 1.681
Molar Refractivity: 54.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.43
ACD/LogD (pH 5.5): -1.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.81
Polar Surface Area: 83 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 144.8±7.0 cm3

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