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[ CAS No. 909717-95-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 909717-95-9
Chemical Structure| 909717-95-9
Chemical Structure| 909717-95-9
Structure of 909717-95-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 909717-95-9 ]

CAS No. :909717-95-9 MDL No. :MFCD25968772
Formula : C11H12N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SDVFLQFOGOPRKG-UHFFFAOYSA-N
M.W : 220.22 Pubchem ID :86346377
Synonyms :

Calculated chemistry of [ 909717-95-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.77
TPSA : 52.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.58 mg/ml ; 0.00716 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 2.43 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.437 mg/ml ; 0.00199 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 909717-95-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 909717-95-9 ]

* 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 [ 909717-95-9 ]
  • Downstream synthetic route of [ 909717-95-9 ]

[ 909717-95-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 623-47-2 ]
  • [ 909717-95-9 ]
YieldReaction ConditionsOperation in experiment
850 mg
Stage #1: With potassium carbonate In N,N-dimethyl-formamide at 0℃; for 0.166667 h;
Stage #2: at 20℃; for 16 h;
To a solution of the product from step 1(1.50 g, 4.9 mmoi) in I)MF (2() mL) was added K2C03 (1.4 g, 98 mmoi). The mixture was stirred at ()°C for 10 minutes, then ethylpropiolate (480 mg, 4.9 mmoi) was added. The mixture was stirred at RT for i6hours, dilutedwith water and extracted with EtOAc (50 mL x 3). The combined organic layer was dried over sodium sulfate, filtered and concentrated in vaeuo. The residue was purified by PrepHPLC to give the title compound (850 mg) as yellow oil. LRMS m/z (M-f-H) 221.1 found, 221 .1 required.
Reference: [1] Patent: WO2016/101119, 2016, A1, . Location in patent: Page/Page column 92; 93
  • 2
  • [ 81211-83-8 ]
  • [ 623-47-2 ]
  • [ 909717-95-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 18, p. 5833 - 5838
  • 3
  • [ 623-47-2 ]
  • [ 909717-95-9 ]
Reference: [1] Patent: WO2017/107979, 2017, A1, . Location in patent: Paragraph 2297
  • 4
  • [ 7295-76-3 ]
  • [ 909717-95-9 ]
Reference: [1] Patent: WO2016/101119, 2016, A1,
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