ChemSpider 2D Image | 2-{[(3R)-4-{6-[(4-Chloro-2-fluorobenzyl)oxy]-2-pyridinyl}-3-(hydroxymethyl)-1-piperazinyl]methyl}-1-(2-methoxyethyl)-1H-benzimidazole-6-carboxylic acid | C29H31ClFN5O5

2-{[(3R)-4-{6-[(4-Chloro-2-fluorobenzyl)oxy]-2-pyridinyl}-3-(hydroxymethyl)-1-piperazinyl]methyl}-1-(2-methoxyethyl)-1H-benzimidazole-6-carboxylic acid

  • Molecular FormulaC29H31ClFN5O5
  • Average mass584.038 Da
  • Monoisotopic mass583.199768 Da
  • ChemSpider ID129027835

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Benzimidazole-6-carboxylic acid, 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)-1-piperazinyl]methyl]-1-(2-methoxyethyl)- [ACD/Index Name]
2-{[(3R)-4-{6-[(4-Chlor-2-fluorbenzyl)oxy]-2-pyridinyl}-3-(hydroxymethyl)-1-piperazinyl]methyl}-1-(2-methoxyethyl)-1H-benzimidazol-6-carbonsäure [German] [ACD/IUPAC Name]
2-{[(3R)-4-{6-[(4-Chloro-2-fluorobenzyl)oxy]-2-pyridinyl}-3-(hydroxymethyl)-1-piperazinyl]methyl}-1-(2-methoxyethyl)-1H-benzimidazole-6-carboxylic acid [ACD/IUPAC Name]
Acide 2-{[(3R)-4-{6-[(4-chloro-2-fluorobenzyl)oxy]-2-pyridinyl}-3-(hydroxyméthyl)-1-pipérazinyl]méthyl}-1-(2-méthoxyéthyl)-1H-benzimidazole-6-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 775.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.4±3.0 kJ/mol
Flash Point: 422.6±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 151.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 24.37
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 7.87
Polar Surface Area: 113 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 414.0±7.0 cm3

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