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[ CAS No. 52267-39-7 ] {[proInfo.proName]}

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Chemical Structure| 52267-39-7
Chemical Structure| 52267-39-7
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Product Details of [ 52267-39-7 ]

CAS No. :52267-39-7 MDL No. :MFCD00008461
Formula : C11H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IAUZDBFOEWAQFE-UHFFFAOYSA-N
M.W : 208.21 Pubchem ID :572135
Synonyms :

Calculated chemistry of [ 52267-39-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.21
TPSA : 52.6 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 1.04 mg/ml ; 0.00497 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.369 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.219 mg/ml ; 0.00105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 52267-39-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52267-39-7 ]

* 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 [ 52267-39-7 ]
  • Downstream synthetic route of [ 52267-39-7 ]

[ 52267-39-7 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 108-59-8 ]
  • [ 100-51-6 ]
  • [ 15014-25-2 ]
  • [ 52267-39-7 ]
Reference: [1] Organic Preparations and Procedures International, 2000, vol. 32, # 3, p. 272 - 275
  • 2
  • [ 67-56-1 ]
  • [ 1416169-71-5 ]
  • [ 52267-39-7 ]
YieldReaction ConditionsOperation in experiment
94% With 1,4-diaza-bicyclo[2.2.2]octane; palladium diacetate In water; acetonitrile at 20℃; for 0.0833333 h; To a 25 mL reaction flask equipped with a magnetic stirrer, 57.2 mg (0.2 mmol) of the 3-iodopropynyl compound represented by Formula 1-B, 12.8 mg (0.4 mmol) of methanol, and 7.2 mg (0.4 mmol) of water were successively added. ),Pd(OAc) 2, 0.45 mg (1 mol percent), DABCO 44.8 mg (0.4 mmol), and then 2 mL of acetonitrile as a reaction solvent,The reaction was stirred at room temperature under air atmosphere for 5 minutes, and the reaction was confirmed by GC or TLC analysis.After the reaction, the mixture was washed with saturated Na2S2O3, extracted with ether and dried over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure.The residue was separated by column chromatography on silica gel (n-hexane/ethyl acetate as eluent) to give the target product 3-F as a colorless liquid, yield 94percent.
Reference: [1] Patent: CN107954872, 2018, A, . Location in patent: Paragraph 0045-0047
  • 3
  • [ 1621424-09-6 ]
  • [ 52267-39-7 ]
Reference: [1] ACS Catalysis, 2016, vol. 6, # 6, p. 3994 - 3997
  • 4
  • [ 67-56-1 ]
  • [ 2495-35-4 ]
  • [ 52267-39-7 ]
  • [ 1621424-09-6 ]
Reference: [1] ACS Catalysis, 2016, vol. 6, # 6, p. 3994 - 3997
  • 5
  • [ 38330-80-2 ]
  • [ 100-39-0 ]
  • [ 52267-39-7 ]
Reference: [1] Canadian Journal of Chemistry, 2001, vol. 79, # 8, p. 1238 - 1258
  • 6
  • [ 2495-35-4 ]
  • [ 52267-39-7 ]
Reference: [1] ACS Catalysis, 2016, vol. 6, # 6, p. 3994 - 3997
  • 7
  • [ 108-59-8 ]
  • [ 100-51-6 ]
  • [ 15014-25-2 ]
  • [ 52267-39-7 ]
Reference: [1] Organic Preparations and Procedures International, 2000, vol. 32, # 3, p. 272 - 275
  • 8
  • [ 89238-09-5 ]
  • [ 100-51-6 ]
  • [ 52267-39-7 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 49, p. 5525 - 5526
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