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ChemSpider 2D Image | 4-{[(1R,2S)-2-(4-Bromophenyl)cyclopropyl]amino}-6,7-dimethoxy-3-quinolinecarbonitrile | C21H18BrN3O2

4-{[(1R,2S)-2-(4-Bromophenyl)cyclopropyl]amino}-6,7-dimethoxy-3-quinolinecarbonitrile

  • Molecular FormulaC21H18BrN3O2
  • Average mass424.290 Da
  • Monoisotopic mass423.058228 Da
  • ChemSpider ID23307351

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-Quinolinecarbonitrile, 4-[[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino]-6,7-dimethoxy- [ACD/Index Name]
4-{[(1R,2S)-2-(4-Bromophényl)cyclopropyl]amino}-6,7-diméthoxy-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
4-{[(1R,2S)-2-(4-Bromophenyl)cyclopropyl]amino}-6,7-dimethoxy-3-quinolinecarbonitrile [ACD/IUPAC Name]
4-{[(1R,2S)-2-(4-bromophenyl)cyclopropyl]amino}-6,7-dimethoxyquinoline-3-carbonitrile
4-{[(1R,2S)-2-(4-Bromphenyl)cyclopropyl]amino}-6,7-dimethoxy-3-chinolincarbonitril [German] [ACD/IUPAC Name]
4-((1R,2S)-2-(4-bromophenyl)cyclopropylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CHEMBL400742
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL400742/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 595.8±50.0 °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: 314.1±30.1 °C
Index of Refraction: 1.686
Molar Refractivity: 107.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1236.44
ACD/KOC (pH 5.5): 5105.30
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1798.27
ACD/KOC (pH 7.4): 7425.12
Polar Surface Area: 67 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 282.0±5.0 cm3

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