ChemSpider 2D Image | 5-[[(1s,2r)-2-(4-Azanylbutanoylamino)-2,3-Dihydro-1h-Inden-1-Yl]methyl]-1,3-Benzodioxole-4-Carboxylic Acid | C22H24N2O5

5-[[(1s,2r)-2-(4-Azanylbutanoylamino)-2,3-Dihydro-1h-Inden-1-Yl]methyl]-1,3-Benzodioxole-4-Carboxylic Acid

  • Molecular FormulaC22H24N2O5
  • Average mass396.436 Da
  • Monoisotopic mass396.168518 Da
  • ChemSpider ID35034027
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1,3-Benzodioxole-4-carboxylic acid, 5-[[(1S,2R)-2-[(4-amino-1-oxobutyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]- [ACD/Index Name]
5-({(1S,2R)-2-[(4-Aminobutanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-1,3-benzodioxol-4-carbonsäure [German] [ACD/IUPAC Name]
5-({(1S,2R)-2-[(4-Aminobutanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-1,3-benzodioxole-4-carboxylic acid [ACD/IUPAC Name]
5-[[(1s,2r)-2-(4-Azanylbutanoylamino)-2,3-Dihydro-1h-Inden-1-Yl]methyl]-1,3-Benzodioxole-4-Carboxylic Acid
Acide 5-({(1S,2R)-2-[(4-aminobutanoyl)amino]-2,3-dihydro-1H-indén-1-yl}méthyl)-1,3-benzodioxole-4-carboxylique [French] [ACD/IUPAC Name]
LOZ

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

Density: 1.4±0.1 g/cm3
Boiling Point: 655.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 350.3±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 106.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.08
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.12
Polar Surface Area: 111 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 289.8±5.0 cm3

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