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[ CAS No. 113046-72-3 ] {[proInfo.proName]}

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Chemical Structure| 113046-72-3
Chemical Structure| 113046-72-3
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Product Details of [ 113046-72-3 ]

CAS No. :113046-72-3 MDL No. :MFCD08063939
Formula : C14H11F2NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :UUJUEXKIHKGFTH-UHFFFAOYSA-N
M.W : 311.30 Pubchem ID :10380740
Synonyms :

Calculated chemistry of [ 113046-72-3 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.08
TPSA : 73.6 Ų

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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 3.6
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 3.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.03
Solubility : 0.0287 mg/ml ; 0.0000923 mol/l
Class : Moderately soluble
Log S (Ali) : -4.57
Solubility : 0.00832 mg/ml ; 0.0000267 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.34
Solubility : 0.0141 mg/ml ; 0.0000452 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.33

Safety of [ 113046-72-3 ]

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 [ 113046-72-3 ]

* 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 [ 113046-72-3 ]
  • Downstream synthetic route of [ 113046-72-3 ]

[ 113046-72-3 ] Synthesis Path-Upstream   1~18

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Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
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Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 6, p. 1773 - 1779
[2] Patent: WO2009/93268, 2009, A1, . Location in patent: Page/Page column 14-15
  • 3
  • [ 113028-75-4 ]
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Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
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Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
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  • [ 3863-11-4 ]
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Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
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Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
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Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
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Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
  • 9
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Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 6, p. 1773 - 1779
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Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 6, p. 1773 - 1779
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Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 6, p. 1773 - 1779
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Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 6, p. 1773 - 1779
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Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 6, p. 1773 - 1779
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Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 6, p. 1773 - 1779
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Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 6, p. 1773 - 1779
  • 16
  • [ 113046-72-3 ]
  • [ 112984-60-8 ]
YieldReaction ConditionsOperation in experiment
90% at 20℃; for 5 h; Take step 1)Collected ethyl 6‐fluoro‐1‐methyl‐4‐oxo‐7‐(piperazin‐1‐yl)‐1H,4H‐[1,3]thiazeto[3,2‐a]quinoline‐3‐carboxylate 30g,Dissolve in 120ml of 1mol/L potassium hydroxide solution.And stirred at room temperature for 5 hours.The solution was neutralized with a 20percent (v/v) acetic acid solution and the pH was adjusted to 7-8 and stirred well.Filter, collect the precipitate,The precipitates were washed three times with deionized water and acetonitrile, respectively.The precipitate is then vacuum dried at 60°C.Namely, 6‐fluoro‐1‐methyl‐4‐oxo‐7‐(piperazin‐1‐yl)‐1H,4H‐[1,3]thiazeto[3,2‐a]quinoline‐3‐carboxylic acid 29g, yield 90percent .The purity of the obtained 6‐fluoro‐1‐methyl‐4‐oxo‐7‐(piperazin‐1‐yl)‐1H,4H‐[1,3]thiazeto[3,2‐a]quinoline‐3‐carboxylic acid was 99.1percent.
Reference: [1] Patent: CN107501298, 2017, A, . Location in patent: Paragraph 0057; 0058
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
[3] Patent: CN107383069, 2017, A,
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YieldReaction ConditionsOperation in experiment
87% at 60℃; for 4 h; 50 g of ethyl 6,7-difluoro-1-methyl-4-oxo-4H- [1,3] thiazine [3,2-a] Dissolve in 5 volumes of DMSO at 60°C, add 40 g of piperazine, and stir at 60°C for 4 hours. The mixture was cooled to room temperature, then 5 volumes of acetonitrile were added and stirring was continued for 4 hours at room temperature. The precipitate was collected by filtration and dried to give 6-fluoro-7-piperazine-1-methyl-4-oxo- [1,3] thiazacyclo [3,2-a] Ethyl acid 52.8g, yield 87percent. The yield of 6-fluoro-7-piperazine-1-methyl-4-oxo- [1,3] thiazacyclo [3,2-a] quinoline-3-carboxylic acid B Ester purity 99percent.
87% at 60℃; for 4 h; Take the ethyl 6,7‐difluoro‐1‐methyl‐4‐oxo‐1H,4H‐[1,3]thiazeto[3,2‐a]quinoline‐3‐carboxylate 50g,Dissolve in 5 volumes of DMSO at 60°C.Then add 40 g of piperazine,Stir at 60°C for 4 hours.Cool the mixture to room temperatureThen add 5 volumes of acetonitrile,Stirring was continued for 4 hours at room temperature.Filter, collect the precipitate, dry,This gives 52.8 g of ethyl 6‐fluoro‐1‐methyl‐4‐oxo‐7‐(piperazin‐1‐yl)‐1H,4H‐[1,3]thiazeto[3,2‐a]quinoline‐3‐carboxylate.Yield 87percent.HPLC detection, ethyl 6‐fluoro‐1‐methyl‐4‐oxo‐7‐(piperazin‐1‐yl)‐1H,4H‐[1,3]thiazeto[3,2‐a]quinoline‐3‐carboxylate purity 99percent .
Reference: [1] Patent: CN107383069, 2017, A, . Location in patent: Paragraph 0061; 0062
[2] Patent: CN107501298, 2017, A, . Location in patent: Paragraph 0055; 0056
[3] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
[4] Patent: US4843070, 1989, A,
[5] Patent: WO2009/93268, 2009, A1, . Location in patent: Page/Page column 15
  • 18
  • [ 113046-72-3 ]
  • [ 123447-62-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 25, p. 4727 - 4738
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