ChemSpider 2D Image | (2E)-3-(4-{[6-(1,3-Benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)acrylonitrile | C23H18N8S

(2E)-3-(4-{[6-(1,3-Benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)acrylonitrile

  • Molecular FormulaC23H18N8S
  • Average mass438.508 Da
  • Monoisotopic mass438.137512 Da
  • ChemSpider ID35033578
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-{[6-(1,3-Benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-(4-{[6-(1,3-Benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)acrylonitrile [ACD/IUPAC Name]
(2E)-3-(4-{[6-(1,3-Benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-diméthylphényl)acrylonitrile [French] [ACD/IUPAC Name]
(2e)-3-(4-{[6-(1,3-Benzothiazol-5-Ylamino)-9h-Purin-2-Yl]amino}-3,5-Dimethylphenyl)prop-2-Enenitrile
2-Propenenitrile, 3-[4-[[6-(5-benzothiazolylamino)-9H-purin-2-yl]amino]-3,5-dimethylphenyl]-, (2E)- [ACD/Index Name]
1BT

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.837
Molar Refractivity: 131.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 553.72
ACD/KOC (pH 5.5): 3134.96
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 588.78
ACD/KOC (pH 7.4): 3333.50
Polar Surface Area: 143 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 86.8±3.0 dyne/cm
Molar Volume: 297.4±3.0 cm3

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