ChemSpider 2D Image | Dabigatran etexilate-d13 | C34H28D13N7O5

Dabigatran etexilate-d13

  • Molecular FormulaC34H28D13N7O5
  • Average mass640.813 Da
  • Monoisotopic mass640.398499 Da
  • ChemSpider ID30773482

  • Non-standard isotope - Non-standard isotope

More details:

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

Dabigatran etexilate-d13
Ethyl N-{[2-({[4-(N-{[(2H13)hexyloxy]carbonyl}carbamimidoyl)phenyl]amino}methyl)-1-methyl-1H-benzimidazol-5-yl]carbonyl}-N-2-pyridinyl-β-alaninate [ACD/IUPAC Name]
Ethyl-N-{[2-({[4-(N-{[(2H13)hexyloxy]carbonyl}carbamimidoyl)phenyl]amino}methyl)-1-methyl-1H-benzimidazol-5-yl]carbonyl}-N-2-pyridinyl-β-alaninat [German] [ACD/IUPAC Name]
N-{[2-({[4-(N-{[(2H13)Hexyloxy]carbonyl}carbamimidoyl)phényl]amino}méthyl)-1-méthyl-1H-benzimidazol-5-yl]carbonyl}-N-2-pyridinyl-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[[2-[[[4-[[[(hexyl-d13-oxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester [ACD/Index Name]
2749293-92-1 [RN]
Dabigatran Etexilate-d13 (hexyloxy-d13)
ethyl 3-(2-(((4-(N-(((hexyl-d13)oxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
ethyl3-(2-(((4-(N-(((hexyl-d13)oxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 175.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 807.11
ACD/KOC (pH 5.5): 2802.76
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3191.49
ACD/KOC (pH 7.4): 11082.79
Polar Surface Area: 152 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 504.0±7.0 cm3

Click to predict properties on the Chemicalize site


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