ChemSpider 2D Image | 5-[(2s)-4-Methyl-2-[(Pyridin-3-Ylcarbonylamino)methyl]pentyl]-1,3-Benzodioxole-4-Carboxylic Acid | C21H24N2O5

5-[(2s)-4-Methyl-2-[(Pyridin-3-Ylcarbonylamino)methyl]pentyl]-1,3-Benzodioxole-4-Carboxylic Acid

  • Molecular FormulaC21H24N2O5
  • Average mass384.426 Da
  • Monoisotopic mass384.168518 Da
  • ChemSpider ID35035406

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,3-Benzodioxole-4-carboxylic acid, 5-[(2S)-4-methyl-2-[[(3-pyridinylcarbonyl)amino]methyl]pentyl]- [ACD/Index Name]
5-[(2s)-4-Methyl-2-[(Pyridin-3-Ylcarbonylamino)methyl]pentyl]-1,3-Benzodioxole-4-Carboxylic Acid
5-[(2S)-4-Methyl-2-{[(3-pyridinylcarbonyl)amino]methyl}pentyl]-1,3-benzodioxol-4-carbonsäure [German] [ACD/IUPAC Name]
5-[(2S)-4-Methyl-2-{[(3-pyridinylcarbonyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-[(2S)-4-méthyl-2-{[(3-pyridinylcarbonyl)amino]méthyl}pentyl]-1,3-benzodioxole-4-carboxylique [French] [ACD/IUPAC Name]
4D2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 327.8±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 37.07
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.52
Polar Surface Area: 98 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 307.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement