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[ CAS No. 238749-50-3 ] {[proInfo.proName]}

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Chemical Structure| 238749-50-3
Chemical Structure| 238749-50-3
Structure of 238749-50-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 238749-50-3 ]

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Product Details of [ 238749-50-3 ]

CAS No. :238749-50-3 MDL No. :MFCD15730638
Formula : C9H8BrNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :KXGSKTSSCQBDOA-UHFFFAOYSA-N
M.W : 274.13 Pubchem ID :13164349
Synonyms :

Calculated chemistry of [ 238749-50-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
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 : 59.96
TPSA : 70.33 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 4.03
Consensus Log Po/w : 3.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.9
Solubility : 0.0345 mg/ml ; 0.000126 mol/l
Class : Soluble
Log S (Ali) : -4.55
Solubility : 0.0078 mg/ml ; 0.0000284 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0357 mg/ml ; 0.00013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.52

Safety of [ 238749-50-3 ]

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 [ 238749-50-3 ]

* 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 [ 238749-50-3 ]

[ 238749-50-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 4701-17-1 ]
  • [ 637-81-0 ]
  • [ 238749-50-3 ]
YieldReaction ConditionsOperation in experiment
12.1 g With sodium ethanolate In ethanol; o-xylene at 0℃; for 3.5 h; Inert atmosphere; Reflux Under an argon stream, 5-bromo-2-thiophenecarboxaldehyde (19.1 g, 0.1 mol) and ethyl azidoacetate (51.6 g, 0.4 mol) were dissolved in ethanol (800 mL) in a 2 L four-neck flask, and a 20percent by mass sodium ethoxide ethanol solution (136 g, 0.4 mol) was slowly added dropwise to the obtained solution at 0° C. in an ice bath, followed by stirring for 2 hours.
After the reaction ended, a saturated ammonium chloride aqueous solution was added thereto to adjust the pH to be weakly acidic.
Furthermore, water was added thereto, and the precipitate was collected by filtration, and dried, whereby ethyl 2-azido-3-(5-bromo-thiophen-2-yl)-acrylate was obtained as a yellow solid (obtained amount: 18.4 g, yield: 61.3percent).
Next, ethyl 2-azido-3-(5-bromo-thiophen-2-yl)-acrylate (18.1 g, 60 mmol) was put into a 500 mL egg-plant shaped flask, and dissolved in o-xylene (200 mL), followed by refluxing and stirring for 1.5 hours. After the solution after refluxing and stirring was concentration under reduced pressure, the obtained crude product was recrystallized (solution: hexane and ethyl acetate), then, the resultant product was subjected to suction filtration, and the obtained filtered material was dried, whereby ethyl 2-bromo-4H-thieno [3.2-b]pyrrole-5-carboxylate (d-1) was obtained (obtained amount: 12.1 g, yield: 73.8percent).
Reference： [1] Patent: US2015/158888, 2015, A1, . Location in patent: Paragraph 0075-0080
[2] Chemistry - An Asian Journal, 2015, vol. 10, # 6, p. 1335 - 1343
[3] Patent: US2016/271273, 2016, A1, . Location in patent: Paragraph 0289
  • 2
  • [ 1421933-23-4 ]
  • [ 238749-50-3 ]
Reference： [1] New Journal of Chemistry, 2019, vol. 43, # 3, p. 1156 - 1165
[2] Patent: US2008/4327, 2008, A1, . Location in patent: Page/Page column 26-27; 32
[3] Journal of Medicinal Chemistry, 2017, vol. 60, # 5, p. 1673 - 1692
  • 3
  • [ 46193-76-4 ]
  • [ 238749-50-3 ]
Reference： [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 23, p. 9196 - 9213
  • 4
  • [ 46193-76-4 ]
  • [ 238749-50-3 ]
Reference： [1] Journal of Heterocyclic Chemistry, 1984, vol. 21, p. 215 - 217
  • 5
  • [ 934246-45-4 ]
  • [ 238749-50-3 ]
Reference： [1] Patent: WO2006/77412, 2006, A1, . Location in patent: Page/Page column 61
  • 6
  • [ 4701-17-1 ]
  • [ 238749-50-3 ]
Reference： [1] Journal of Heterocyclic Chemistry, 1984, vol. 21, p. 215 - 217
[2] Chemistry - An Asian Journal, 2013, vol. 8, # 12, p. 3123 - 3132
[3] Journal of Medicinal Chemistry, 2017, vol. 60, # 5, p. 1673 - 1692
  • 7
  • [ 35355-50-1 ]
  • [ 238749-50-3 ]
Reference： [1] Journal of Heterocyclic Chemistry, 1984, vol. 21, p. 215 - 217
[2] Journal of Medicinal Chemistry, 2015, vol. 58, # 23, p. 9196 - 9213
  • 8
  • [ 98-03-3 ]
  • [ 238749-50-3 ]
Reference： [1] Journal of Heterocyclic Chemistry, 1984, vol. 21, p. 215 - 217
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