Sulfinpyrazone

2024-06-11by admin0

Sulfinpyrazone Structural Formula

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. Polarizability10-24cm3): 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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