ChemSpider 2D Image | 1-[(1S)-1-(3-Ethoxyphenyl)propyl]-7-(5-pyrimidinylmethoxy)-4,5-dihydro-1H-benzo[g]indazole-3-carboxylic acid | C28H28N4O4

1-[(1S)-1-(3-Ethoxyphenyl)propyl]-7-(5-pyrimidinylmethoxy)-4,5-dihydro-1H-benzo[g]indazole-3-carboxylic acid

  • Molecular FormulaC28H28N4O4
  • Average mass484.546 Da
  • Monoisotopic mass484.211060 Da
  • ChemSpider ID34993112

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(1S)-1-(3-Ethoxyphenyl)propyl]-7-(5-pyrimidinylmethoxy)-4,5-dihydro-1H-benzo[g]indazol-3-carbonsäure [German] [ACD/IUPAC Name]
1-[(1S)-1-(3-Ethoxyphenyl)propyl]-7-(5-pyrimidinylmethoxy)-4,5-dihydro-1H-benzo[g]indazole-3-carboxylic acid [ACD/IUPAC Name]
1H-Benz[g]indazole-3-carboxylic acid, 1-[(1S)-1-(3-ethoxyphenyl)propyl]-4,5-dihydro-7-(5-pyrimidinylmethoxy)- [ACD/Index Name]
Acide 1-[(1S)-1-(3-éthoxyphényl)propyl]-7-(5-pyrimidinylméthoxy)-4,5-dihydro-1H-benzo[g]indazole-3-carboxylique [French] [ACD/IUPAC Name]
219705-77-8 [RN]
ATZ-1993
UNII-PUT7AR3GSV

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

Density: 1.3±0.1 g/cm3
Boiling Point: 725.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 392.6±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 136.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 138.46
ACD/KOC (pH 5.5): 434.75
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 5.11
ACD/KOC (pH 7.4): 16.06
Polar Surface Area: 99 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 370.9±7.0 cm3

Click to predict properties on the Chemicalize site


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