ChemSpider 2D Image | Methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate | C23H23ClN4O3

Methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate

  • Molecular FormulaC23H23ClN4O3
  • Average mass438.907 Da
  • Monoisotopic mass438.145874 Da
  • ChemSpider ID34980853

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-[(4S)-6-(4-Chlorophényl)-8-méthoxy-1-méthyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazépin-4-yl]butanoate de méthyle [French] [ACD/IUPAC Name]
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-4-acetic acid, 6-(4-chlorophenyl)-α-ethyl-8-methoxy-1-methyl-, methyl ester, (αR,4S)- [ACD/Index Name]
Methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate [ACD/IUPAC Name]
Methyl-(2R)-2-[(4S)-6-(4-chlorphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 596.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.3±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 119.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 178.05
ACD/KOC (pH 5.5): 1420.03
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.41
ACD/KOC (pH 7.4): 1422.89
Polar Surface Area: 79 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 329.5±7.0 cm3

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