ChemSpider 2D Image | 5-{(2S)-2-[(Isonicotinoylamino)methyl]-4-methylpentyl}-1,3-benzodioxole-4-carboxylic acid | C21H24N2O5

5-{(2S)-2-[(Isonicotinoylamino)methyl]-4-methylpentyl}-1,3-benzodioxole-4-carboxylic acid

  • Molecular FormulaC21H24N2O5
  • Average mass384.426 Da
  • Monoisotopic mass384.168518 Da
  • ChemSpider ID35034348
  • 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-[[(4-pyridinylcarbonyl)amino]methyl]pentyl]- [ACD/Index Name]
5-[(2s)-4-Methyl-2-[(Pyridin-4-Ylcarbonylamino)methyl]pentyl]-1,3-Benzodioxole-4-Carboxylic Acid
5-{(2S)-2-[(Isonicotinoylamino)methyl]-4-methylpentyl}-1,3-benzodioxol-4-carbonsäure [German] [ACD/IUPAC Name]
5-{(2S)-2-[(Isonicotinoylamino)methyl]-4-methylpentyl}-1,3-benzodioxole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-{(2S)-2-[(isonicotinoylamino)méthyl]-4-méthylpentyl}-1,3-benzodioxole-4-carboxylique [French] [ACD/IUPAC Name]
S3G

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

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: 3.33
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 3.56
ACD/KOC (pH 5.5): 30.23
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.24
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

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