Structural formula
| Business number | 0194 |
|---|---|
| Molecular formula | C23H20N2O3S |
| Molecular weight | 404.48 |
| label |
1,2-diphenyl-4-(2-(phenylsulfinyl)ethyl)-3,5-pyrazolidinedione, 1,2-Diphenyl-4-(phenylsulfinylethyl)-3,5-pyrazolidinedione |
Numbering system
CAS number:57-96-5
MDL number:MFCD00057279
EINECS number:200-357-4
RTECS number:UQ8575000
BRN number:None
PubChem number:24899841
Physical property data
None
Toxicological data
1, acute toxicity: human oral TDLo: 29mg/kg; rat oral LD50: 358mg/kg; rat intravenous LDLo: 154mg/kg; mouse oral LD50: .298mg/kg;
Mouse abdominal cavity LD50: 100mg/kg; Mouse vein LD50: 240mg/kg; Rabbit intravenous LD50: 195mg/ kg
2, mutagenicity: sex chromosomes Loss and nondisjunctionTEST system: mold – Aspergillus nidulans: 1mg/L
Ecological data
None
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 114.13
2. Molar volume (m3/mol??290.0
3. isotonic specific volume (90.2K):856.1
4. Surface Tension (dyne/cm):75.9
5. Polarizability?10-24cm3): 45.24
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 6
5. Number of tautomers: 2
6. Topological molecule polar surface area 76.9
7. Number of heavy atoms: 29
8. Surface charge: 0
9. Complexity: 571
10. Number of isotope atomsAmount: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 1
13. Determine the chemical bond position Number of stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
None
Storage method
None
Synthesis method
None
Purpose
None
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