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[ CAS No. 57-96-5 ] {[proInfo.proName]}

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Chemical Structure| 57-96-5
Chemical Structure| 57-96-5
Structure of 57-96-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 57-96-5 ]

CAS No. :57-96-5 MDL No. :MFCD00057279
Formula : C23H20N2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :MBGGBVCUIVRRBF-UHFFFAOYSA-N
M.W : 404.48 Pubchem ID :5342
Synonyms :
G-28315;NSC 75925;Anturanil;Anturane;(+/-)-Sulfinpyrazone

Calculated chemistry of [ 57-96-5 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.13
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 120.08
TPSA : 76.9 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.25
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 3.9
Log Po/w (MLOGP) : 3.54
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 3.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.0558 mg/ml ; 0.000138 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.113 mg/ml ; 0.00028 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.23
Solubility : 0.000024 mg/ml ; 0.0000000594 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.07

Safety of [ 57-96-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 57-96-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 57-96-5 ]
  • Downstream synthetic route of [ 57-96-5 ]

[ 57-96-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 7722-86-3 ]
  • [ 3736-92-3 ]
  • [ 57-96-5 ]
YieldReaction ConditionsOperation in experiment
60% With sodium hydrogencarbonate; sodium hydrogensulfite In water; acetic acid; ethyl acetate; toluene EXAMPLE 2
Oxidation of 1,2-Diphenyl-4-[2-(phenylthio)ethyl]-3,5-pyrazolidinedione
1,2-Diphenyl-4-[2-(phenylthio)ethyl]-3,5-pyrazolidinedione (20 g, 0.052 moles) was dissolved in 400 ml of glacial acetic acid.
To this solution, 240 ml of Caro's acid solution (described in Example 1) was added dropwise over a 30 minute period.
A TLC taken three hours after the addition was begun showed starting material.
The remainder of the Caro's acid solution was added and the reaction mixture was kept at 5° C. for eighteen hours.
Thereafter, the reaction mixture was stirred for two more hours while it came to room temperature. TLC showed no starting material.
A 5percent sodium bisulfite solution (200 ml) was added to the reaction mixture followed by the addition of 300 ml of ethyl acetate.
Water (500 ml) and 300 ml more of ethyl acetate were added.
The layers were separated and the organic layer was washed with 500 ml of 5percent sodium bicarbonate solution.
The solvent was evaporated under reduced pressure and toluene (150 ml) was added.
The toluene was removed by evaporation under reduced pressure to give a residue (20.2 g).
The residue was crystallized from ethanol (60 ml) to give 9.7 g of 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]-3,5-pyrazolidinedione.
The mother liquors were concentrated to give another 2.8 g of the sulfinyl compound (total 12.5 g, 60percent of theory).
The sulfinyl compound exhibited the following characteristics: mp 130°-131.5° C.; nmr(CDCl3)δ 2.45 (m, 2H), 3.3 (m, 3H), 7.25 (m, 10H) and 7.5 (m, 5H); and Anal. Calcd for C23 H20 O 3 N2 S: C, 68.30percent H, 4.99percent N, 6.93percent and Found: C, 67.94percent H, 5.09percent N, 6.84percent.
Reference: [1] Patent: US4288602, 1981, A,
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