ChemSpider 2D Image | N-(6-Chloro-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)-3-[4-(1H-pyrazol-4-yl)-3-thienyl]-L-alanine | C21H21ClN4O2S

N-(6-Chloro-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)-3-[4-(1H-pyrazol-4-yl)-3-thienyl]-L-alanine

  • Molecular FormulaC21H21ClN4O2S
  • Average mass428.935 Da
  • Monoisotopic mass428.107361 Da
  • ChemSpider ID35033576

  • defined stereocentres - 1 of 1 defined stereocentres

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-(1H-pyrazol-4-yl)-, (αS)- [ACD/Index Name]
N-(6-Chlor-3,3-dimethyl-3,4-dihydro-1-isochinolinyl)-3-[4-(1H-pyrazol-4-yl)-3-thienyl]-L-alanin [German] [ACD/IUPAC Name]
N-(6-Chloro-3,3-diméthyl-3,4-dihydro-1-isoquinoléinyl)-3-[4-(1H-pyrazol-4-yl)-3-thiényl]-L-alanine [French] [ACD/IUPAC Name]
N-(6-Chloro-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)-3-[4-(1H-pyrazol-4-yl)-3-thienyl]-L-alanine [ACD/IUPAC Name]
N-(6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1-Yl)-3-[4-(1h-Pyrazol-4-Yl)thiophen-3-Yl]-L-Alanine
1BF

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

Density: 1.4±0.1 g/cm3
Boiling Point: 690.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 371.4±31.5 °C
Index of Refraction: 1.706
Molar Refractivity: 115.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 13.06
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 8.87
Polar Surface Area: 119 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 297.3±7.0 cm3

Click to predict properties on the Chemicalize site


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