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]propanoate | C22H21ClN4O3

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

  • Molecular FormulaC22H21ClN4O3
  • Average mass424.880 Da
  • Monoisotopic mass424.130219 Da
  • ChemSpider ID34980902

  • 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]propanoate de méthyle [French] [ACD/IUPAC Name]
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-4-acetic acid, 6-(4-chlorophenyl)-8-methoxy-α,1-dimethyl-, 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]propanoate [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]propanoat [German] [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: 587.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.1±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 114.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 74.14
ACD/KOC (pH 5.5): 758.45
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.29
ACD/KOC (pH 7.4): 759.98
Polar Surface Area: 79 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 313.5±7.0 cm3

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