(8S,9R)-5-Fluoro-8-(4-fluorophenyl)-9-(4-methyl-4H-1,2,4-triazol-3-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one 4-methylbenzenesulfonate (1:1)

Molecular FormulaC₂₆H₂₂F₂N₆O₄S
Average mass552.552 Da
Monoisotopic mass552.139160 Da
ChemSpider ID58842512

- 2 of 2 defined stereocentres

More details:

Names and Synonyms

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

(8S,9R)-5-Fluoro-8-(4-fluorophenyl)-9-(4-methyl-4H-1,2,4-triazol-3-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one 4-methylbenzenesulfonate (1:1) [ACD/IUPAC Name]

3H-Pyrido[4,3,2-de]phthalazin-3-one, 5-fluoro-8-(4-fluorophenyl)-2,7,8,9-tetrahydro-9-(4-methyl-4H-1,2,4-triazol-3-yl)-, (8S,9R)-, 4-methylbenzenesulfonate (1:1) [ACD/Index Name]

4-Methylbenzolsulfonsäure --(8S,9R)-5-fluor-8-(4-fluorphenyl)-9-(4-methyl-4H-1,2,4-triazol-3-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-on (1:1) [German] [ACD/IUPAC Name]

Acide 4-méthylbenzènesulfonique - (8S,9R)-5-fluoro-8-(4-fluorophényl)-9-(4-méthyl-4H-1,2,4-triazol-3-yl)-2,7,8,9-tétrahydro-3H-pyrido[4,3,2-de]phtalazin-3-one (1:1) [French] [ACD/IUPAC Name]

Predicted - ACD/Labs
Predicted - ChemAxon

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

No predicted properties have been calculated for this compound.

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:

ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

(8S,9R)-5-Fluoro-8-(4-fluorophenyl)-9-(4-methyl-4H-1,2,4-triazol-3-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one 4-methylbenzenesulfonate (1:1)

More details:

Search ChemSpider:

Search Google: