ChemSpider 2D Image | 2-[(4-Fluorobenzyl)(methyl)amino]ethyl isopropyl (4S)-4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate | C29H33FN2O6

2-[(4-Fluorobenzyl)(methyl)amino]ethyl isopropyl (4S)-4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC29H33FN2O6
  • Average mass524.581 Da
  • Monoisotopic mass524.232239 Da
  • ChemSpider ID34983974

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-(1,3-Benzodioxol-4-yl)-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de 2-[(4-fluorobenzyl)(méthyl)amino]éthyle et d'isopropyle [French] [ACD/IUPAC Name]
2-[(4-Fluorbenzyl)(methyl)amino]ethyl-isopropyl-(4S)-4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
2-[(4-Fluorobenzyl)(methyl)amino]ethyl isopropyl (4S)-4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 4-(1,3-benzodioxol-4-yl)-1,4-dihydro-2,6-dimethyl-, 2-[[(4-fluorophenyl)methyl]methylamino]ethyl 1-methylethyl ester, (4S)- [ACD/Index Name]
119413-55-7 [RN]
elgodipine [INN]
UNII-3JI11Z5REF

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

3WMX715926 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.4±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 138.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 85.67
ACD/KOC (pH 5.5): 273.45
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2678.81
ACD/KOC (pH 7.4): 8550.92
Polar Surface Area: 86 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 426.7±3.0 cm3

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