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[ CAS No. 58168-20-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 58168-20-0
Chemical Structure| 58168-20-0
Structure of 58168-20-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 58168-20-0 ]

CAS No. :58168-20-0 MDL No. :MFCD00832845
Formula : C12H14N2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :FLAGIUJSXKJCOB-UHFFFAOYSA-N
M.W : 282.32 Pubchem ID :2741370
Synonyms :

Calculated chemistry of [ 58168-20-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.42
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.2
TPSA : 130.65 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 0.31
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.528 mg/ml ; 0.00187 mol/l
Class : Soluble
Log S (Ali) : -4.61
Solubility : 0.00695 mg/ml ; 0.0000246 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.493 mg/ml ; 0.00175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.23

Safety of [ 58168-20-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 58168-20-0 ]

* 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 [ 58168-20-0 ]

[ 58168-20-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 58168-20-0 ]
  • [ 105-36-2 ]
  • [ 58194-26-6 ]
YieldReaction ConditionsOperation in experiment
91% With potassium carbonate In tetrahydrofuranReflux; Autoclave; Large scale (1) In a 20 L autoclave, 1 kg of the compound of the formula (I), 12 L of tetrahydrofuran, 1.92 kg of potassium carbonate, 2.3 kg of ethyl bromoacetate, 20 g of crown ether were added and heated to reflux, HPLC control (Figure 9 for the end of the reaction HPLC control map), the reaction ended about 3-4h. Filter, filtrate vacuum distillation, 4L ethanol ice bath beating 3-4h, filter, filter cake with ice ethanol rinse, into the 45 oven,To obtain 1.25 kg of the compound of the formula (II) in a yield of 91percent and a purity of 99.86percent.
Reference： [1] Patent: CN103804345, 2017, B, . Location in patent: Paragraph 0044; 0047; 0050
[2] Heteroatom Chemistry, 2007, vol. 18, # 3, p. 236 - 238
[3] Patent: WO2011/124992, 2011, A1, . Location in patent: Page/Page column 19-20
  • 2
  • [ 58168-20-0 ]
  • [ 105-39-5 ]
  • [ 58194-26-6 ]
YieldReaction ConditionsOperation in experiment
91% With tetra-(n-butyl)ammonium iodide; potassium carbonate In water; acetone for 3 h; Reflux Example 2(c): Ethyl 5-amino-4-cyano-3-(2-ethoxy-2-oxoethyl)-2-thiophene carboxylate (10 g) was added in acetone (70 ml) and water (3 ml) at ambient temperature followed by the addition of potassium carbonate (10.7 g), tetrabutyl ammonium iodide (2 g) and ethylchloro acetate (11.8 g) and reaction mass was heated to reflux for 3 hour. The reaction mass was cooled to ambient temperature. The reaction mass was filtered and washed with acetone (30 ml). The filtrate was concentrated under vacuum below 50°C. Ethanol (30 ml) was added to the concentrated mass and heated the reaction mixture till clear solution was obtained. Thereafter reaction mixture was cooled. The product was filtered and washed with ethanol (30 ml) and dried the product at 40- 50°C. Yield 91percent.
Reference： [1] Patent: WO2013/113319, 2013, A1, . Location in patent: Page/Page column 7
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