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[ CAS No. 3261-87-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3261-87-8
Chemical Structure| 3261-87-8
Chemical Structure| 3261-87-8
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Product Details of [ 3261-87-8 ]

CAS No. :3261-87-8 MDL No. :MFCD00051689
Formula : C4H4O3S Boiling Point : -
Linear Structure Formula :- InChI Key :RIIUAPMWDSRBSH-UHFFFAOYSA-N
M.W :132.14 Pubchem ID :137871
Synonyms :

Calculated chemistry of [ 3261-87-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.3
TPSA : 68.67 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : -0.2
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 0.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.9
Solubility : 16.7 mg/ml ; 0.126 mol/l
Class : Very soluble
Log S (Ali) : -1.39
Solubility : 5.41 mg/ml ; 0.041 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.58
Solubility : 34.5 mg/ml ; 0.261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 3261-87-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3261-87-8 ]

* 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 [ 3261-87-8 ]
  • Downstream synthetic route of [ 3261-87-8 ]

[ 3261-87-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 123-93-3 ]
  • [ 3261-87-8 ]
YieldReaction ConditionsOperation in experiment
98.7% at 65℃; for 4 h; Weigh 3.0 g of 2,2'-thiodiacetic acid in a 50 mL round bottom flask.15 mL of acetic anhydride was added.After refluxing at 65 ° C for 4 hours,Ethyl anhydride is distilled off under reduced pressure.Acetic acid, etc.; add appropriate amount of ether,Repeatedly steaming 2-3 times,Obtained a white solid powder,Dry at 40 ° C overnight,That is, 2,2'-thiodiacetic anhydride,The yield was 98.7percent.
91% With oxalyl dichloride; N,N-dimethyl-formamide In toluene for 3 h; Inert atmosphere; Reflux General procedure: Dicarboxylic acid 2 (1 mmol) and oxalyl chloride (1.2 mmol) were combined in dry toluene (5 mL) and a drop of freshly distilled DMF was added. The reaction vessel was purged with argon and the reaction was heated under stirring for 3 h. The stirring was stopped and the toluene solution was decanted off the oily residue and filtered. Evaporation of the volatiles provided the analytically pure target product which, if necessary, was transformed intro crystalline form by trituration with diethyl ether. In some cases (see ESI) additional crystallization or trituration with 1:2 v/v hexane-toluene mixture was used. .
78% With trifluoroacetic anhydride In ethyl acetate at 20℃; for 24 h; General procedure: To a stirring suspension of corresponding dicarboxylic acid in dry EtOAc (50 mL per 2 g) a solution of trifluoroacetic acid anhydride (2 equiv.) in dry EtOAc was added in one portion at room temperature. After 24 h the resulting solution was concentrated under reduced pressure, and the residue was thoroughly washed with cold petroleum ether (30 mL) to afford pure anhydride.
Reference: [1] Patent: CN108245683, 2018, A, . Location in patent: Paragraph 0051; 0053
[2] Organic Letters, 2015, vol. 17, # 15, p. 3930 - 3933
[3] Tetrahedron Letters, 2017, vol. 58, # 32, p. 3160 - 3163
[4] Tetrahedron Letters, 2002, vol. 43, # 8, p. 1519 - 1522
[5] Tetrahedron Letters, 2017, vol. 58, # 37, p. 3672 - 3677
[6] Tetrahedron, 1996, vol. 52, # 29, p. 9793 - 9804
[7] Justus Liebigs Annalen der Chemie, 1893, vol. 273, p. 66
[8] Journal of the American Pharmaceutical Association. American Pharmaceutical Association, 1952, vol. 41, # 5, p. 257 - 259
[9] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 3, p. 971 - 978
[10] Patent: EP2272822, 2011, A1, . Location in patent: Page/Page column 49
[11] Patent: WO2007/110636, 2007, A1, . Location in patent: Page/Page column 26
  • 2
  • [ 123-93-3 ]
  • [ 108-24-7 ]
  • [ 3261-87-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2002, vol. 50, # 4, p. 558 - 562
  • 3
  • [ 123-93-3 ]
  • [ 75-36-5 ]
  • [ 3261-87-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1893, vol. 273, p. 66
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