ChemSpider 2D Image | compound 31 [PMID: 24809814] | C26H23ClN6

compound 31 [PMID: 24809814]

  • Molecular FormulaC26H23ClN6
  • Average mass454.954 Da
  • Monoisotopic mass454.167267 Da
  • ChemSpider ID34220874
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile
3-Pyridinecarbonitrile, 6-[(2R)-4-[7-chloro-4-(phenylmethyl)-1-phthalazinyl]-2-methyl-1-piperazinyl]- [ACD/Index Name]
6-[(2R)-4-(4-Benzyl-7-chlor-1-phthalazinyl)-2-methyl-1-piperazinyl]nicotinonitril [German] [ACD/IUPAC Name]
6-[(2R)-4-(4-Benzyl-7-chloro-1-phtalazinyl)-2-méthyl-1-pipérazinyl]nicotinonitrile [French] [ACD/IUPAC Name]
6-[(2R)-4-(4-Benzyl-7-chloro-1-phthalazinyl)-2-methyl-1-piperazinyl]nicotinonitrile [ACD/IUPAC Name]
compound 31 [PMID: 24809814]
30J
6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]nicotinonitrile
6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79045
  • Miscellaneous
    • Chemical Class:

      A member of the class of piperazines that is (<stereo>R</stereo>)-2-methylpiperazine in which the two amino hydrogens at positions 1 and 4 are replaced by 5-cyanopyridin-2-yl and 4-benzyl-7-chlorophth alazin-1-yl groups respectively. ChEBI CHEBI:79045

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

Density: 1.4±0.1 g/cm3
Boiling Point: 728.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 394.6±32.9 °C
Index of Refraction: 1.708
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 25.71
ACD/KOC (pH 5.5): 92.53
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1141.71
ACD/KOC (pH 7.4): 4108.83
Polar Surface Area: 69 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 76.8±5.0 dyne/cm
Molar Volume: 333.5±5.0 cm3

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