ChemSpider 2D Image | (1S,4S)-2-[4-(1-Methyl-1H-1,2,4-triazol-5-yl)-2-pyrimidinyl]-2-azabicyclo[2.2.1]heptane | C13H16N6

(1S,4S)-2-[4-(1-Methyl-1H-1,2,4-triazol-5-yl)-2-pyrimidinyl]-2-azabicyclo[2.2.1]heptane

  • Molecular FormulaC13H16N6
  • Average mass256.306 Da
  • Monoisotopic mass256.143646 Da
  • ChemSpider ID22863010

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,4S)-2-[4-(1-Methyl-1H-1,2,4-triazol-5-yl)-2-pyrimidinyl]-2-azabicyclo[2.2.1]heptan [German] [ACD/IUPAC Name]
(1S,4S)-2-[4-(1-Methyl-1H-1,2,4-triazol-5-yl)-2-pyrimidinyl]-2-azabicyclo[2.2.1]heptane [ACD/IUPAC Name]
(1S,4S)-2-[4-(1-Méthyl-1H-1,2,4-triazol-5-yl)-2-pyrimidinyl]-2-azabicyclo[2.2.1]heptane [French] [ACD/IUPAC Name]
2-Azabicyclo[2.2.1]heptane, 2-[4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-pyrimidinyl]-, (1S,4S)- [ACD/Index Name]
(1S*,4S*)-2-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptane

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

Density: 1.5±0.1 g/cm3
Boiling Point: 506.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.9±32.9 °C
Index of Refraction: 1.810
Molar Refractivity: 72.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.83
ACD/KOC (pH 5.5): 295.19
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.84
ACD/KOC (pH 7.4): 295.44
Polar Surface Area: 60 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 167.4±7.0 cm3

Click to predict properties on the Chemicalize site


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