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[ CAS No. 46193-76-4 ] Ethyl 4H-thieno[3,2-b]pyrrole-5-carboxylate

Cat. No.: A563619
Chemical Structure| 46193-76-4
Chemical Structure| 46193-76-4
Structure of 46193-76-4 * Storage: Keep in dark place,Sealed in dry,Room Temperature
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* Storage: Keep in dark place,Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 46193-76-4 ]

CAS No. :46193-76-4 MDL No. :MFCD03425800
Formula : C9H9NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :BLUDZFMRKHHPGZ-UHFFFAOYSA-N
M.W : 195.24 Pubchem ID :292163
Synonyms :

Calculated chemistry of [ 46193-76-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 8
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.26
TPSA : 70.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 2.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.309 mg/ml ; 0.00158 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0635 mg/ml ; 0.000325 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.179 mg/ml ; 0.000916 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 46193-76-4 ]

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 [ 46193-76-4 ]

* 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 [ 46193-76-4 ]

[ 46193-76-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 46193-76-4 ]
  • [ 238749-50-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 23, p. 9196 - 9213
  • 2
  • [ 46193-76-4 ]
  • [ 238749-50-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1984, vol. 21, p. 215 - 217
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