ChemSpider 2D Image | 3-{[(1R)-1-Phenylethyl]amino}-4-(4-pyridinylamino)-3-cyclobutene-1,2-dione | C17H15N3O2

3-{[(1R)-1-Phenylethyl]amino}-4-(4-pyridinylamino)-3-cyclobutene-1,2-dione

  • Molecular FormulaC17H15N3O2
  • Average mass293.320 Da
  • Monoisotopic mass293.116425 Da
  • ChemSpider ID24693191

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-{[(1R)-1-Phenylethyl]amino}-4-(4-pyridinylamino)-3-cyclobuten-1,2-dion [German] [ACD/IUPAC Name]
3-{[(1R)-1-Phenylethyl]amino}-4-(4-pyridinylamino)-3-cyclobutene-1,2-dione [ACD/IUPAC Name]
3-{[(1R)-1-Phényléthyl]amino}-4-(4-pyridinylamino)-3-cyclobutène-1,2-dione [French] [ACD/IUPAC Name]
3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
3-Cyclobutene-1,2-dione, 3-[[(1R)-1-phenylethyl]amino]-4-(4-pyridinylamino)- [ACD/Index Name]
3-((R)-1-Phenyl-ethylamino)-4-(pyridin-4-ylamino)-cyclobut-3-ene-1,2-dione
3-{[(1R)-1-phenylethyl]amino}-4-[(pyridin-4-yl)amino]cyclobut-3-ene-1,2-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL466496/

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

793 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 463.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.3±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.38
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 9.98
ACD/KOC (pH 7.4): 172.06
Polar Surface Area: 71 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 225.5±5.0 cm3

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