ChemSpider 2D Image | (3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)oxy]-6-chromanecarbonitrile | C17H17N3O4

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)oxy]-6-chromanecarbonitrile

  • Molecular FormulaC17H17N3O4
  • Average mass327.335 Da
  • Monoisotopic mass327.121918 Da
  • ChemSpider ID23181770

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)oxy]-6-chromancarbonitril [German] [ACD/IUPAC Name]
(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)oxy]-6-chromanecarbonitrile [ACD/IUPAC Name]
(3S,4R)-3-Hydroxy-2,2-diméthyl-4-[(1-méthyl-6-oxo-1,6-dihydro-3-pyridazinyl)oxy]-6-chromanecarbonitrile [French] [ACD/IUPAC Name]
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy]-3,4-dihydro-2H-chromene-6-carbonitrile
2H-1-Benzopyran-6-carbonitrile, 4-[(1,6-dihydro-1-methyl-6-oxo-3-pyridazinyl)oxy]-3,4-dihydro-3-hydroxy-2,2-dimethyl-, (3S,4R)- [ACD/Index Name]
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)oxy]-3,4-dihydro-2H-1-benzopyran-6-carbonitrile
3-Hydroxy-2,2-dimethyl-4-(1-methyl-6-oxo-1,6-dihydro-pyridazin-3-yloxy)-chroman-6-carbonitrile
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL327249/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 478.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 243.4±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 86.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.31
ACD/KOC (pH 5.5): 81.93
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.31
ACD/KOC (pH 7.4): 81.93
Polar Surface Area: 95 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 243.3±7.0 cm3

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