ChemSpider 2D Image | N-(6-Chloro-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)-3-(4-propyl-3-thienyl)alanine | C21H25ClN2O2S

N-(6-Chloro-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)-3-(4-propyl-3-thienyl)alanine

  • Molecular FormulaC21H25ClN2O2S
  • Average mass404.953 Da
  • Monoisotopic mass404.132538 Da
  • ChemSpider ID30815245

More details:






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

3-Thiophenepropanoic acid, α-[(6-chloro-3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)amino]-4-propyl- [ACD/Index Name]
N-(6-Chlor-3,3-dimethyl-3,4-dihydro-1-isochinolinyl)-3-(4-propyl-3-thienyl)alanin [German] [ACD/IUPAC Name]
N-(6-Chloro-3,3-diméthyl-3,4-dihydro-1-isoquinoléinyl)-3-(4-propyl-3-thiényl)alanine [French] [ACD/IUPAC Name]
N-(6-Chloro-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)-3-(4-propyl-3-thienyl)alanine [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 307.9±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 111.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 19.58
ACD/KOC (pH 5.5): 58.85
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 13.42
ACD/KOC (pH 7.4): 40.33
Polar Surface Area: 90 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 315.5±7.0 cm3

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