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[ CAS No. 35461-93-9 ] {[proInfo.proName]}

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Chemical Structure| 35461-93-9
Chemical Structure| 35461-93-9
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Product Details of [ 35461-93-9 ]

CAS No. :35461-93-9 MDL No. :MFCD20267657
Formula : C11H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PAUCRMQZRWUPMC-UHFFFAOYSA-N
M.W : 174.20 Pubchem ID :10921006
Synonyms :

Calculated chemistry of [ 35461-93-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.64
TPSA : 22.37 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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.15 mg/ml ; 0.000861 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.317 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.00975 mg/ml ; 0.000056 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 35461-93-9 ]

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 [ 35461-93-9 ]

* 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 [ 35461-93-9 ]
  • Downstream synthetic route of [ 35461-93-9 ]

[ 35461-93-9 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 13331-23-2 ]
  • [ 2398-37-0 ]
  • [ 35461-93-9 ]
YieldReaction ConditionsOperation in experiment
97% With tetrakis(triphenylphosphine) palladium(0); caesium carbonate In methanol; toluene at 100℃; for 16 h; Inert atmosphere General procedure: According to a procedure by Oxford et al.,[3] furan-2-boronic acid (168 mg, 1.5 mmol, 1.5 eq), aryl halide (1.0 mmol, 1.0 eq), Pd(PPh3)4 (116 mg, 0.1 mmol, 10 molpercent) and cesium carbonate (350 mg, 1.1 mmol, 1.1 eq) were suspended in a toluene/MeOH mixture (4:1, 10 mL). The reaction mixture was stirred for 16 h at 100 °C. The reaction mixture was diluted with EtOAc (8 mL) and the organic layer was extracted was washed with brine (20 mL), dried over Na2SO4, filtered and concentrated under reduced pressure. The crude product was purified by flash column chromatography.
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 2, p. 260 - 268
  • 2
  • [ 110-00-9 ]
  • [ 35461-93-9 ]
Reference: [1] ACS Catalysis, 2015, vol. 5, # 6, p. 3900 - 3904
  • 3
  • [ 155586-44-0 ]
  • [ 35461-93-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2000, vol. 39, # 13, p. 2285 - 2288
  • 4
  • [ 584-12-3 ]
  • [ 10365-98-7 ]
  • [ 35461-93-9 ]
Reference: [1] Synthetic Communications, 2010, vol. 40, # 14, p. 2138 - 2146
[2] Synthesis, 2011, # 5, p. 731 - 738
  • 5
  • [ 110-00-9 ]
  • [ 2845-89-8 ]
  • [ 35461-93-9 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 2, p. 471 - 483
  • 6
  • [ 110-00-9 ]
  • [ 2398-37-0 ]
  • [ 35461-93-9 ]
Reference: [1] Chemistry - A European Journal, 2009, vol. 15, # 39, p. 10280 - 10290
[2] Synthesis, 1987, # 1, p. 51 - 53
  • 7
  • [ 53290-32-7 ]
  • [ 81745-86-0 ]
  • [ 35461-93-9 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 7, p. 3658 - 3663
  • 8
  • [ 1527-89-5 ]
  • [ 145091-60-7 ]
  • [ 35461-93-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 9, p. 1641 - 1645
  • 9
  • [ 2786-02-9 ]
  • [ 98910-57-7 ]
  • [ 35461-93-9 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 17, p. 4722 - 4726
  • 10
  • [ 42250-04-4 ]
  • [ 35461-93-9 ]
Reference: [1] Journal fuer Praktische Chemie - Practical Applications and Applied Chemistry (Germany), 1999, vol. 341, # 4, p. 342 - 357
[2] Journal fuer Praktische Chemie - Practical Applications and Applied Chemistry (Germany), 1999, vol. 341, # 4, p. 342 - 357
[3] Journal fuer Praktische Chemie - Practical Applications and Applied Chemistry (Germany), 1999, vol. 341, # 4, p. 342 - 357
  • 11
  • [ 584-12-3 ]
  • [ 36282-40-3 ]
  • [ 35461-93-9 ]
Reference: [1] Synthesis, 2011, # 5, p. 731 - 738
  • 12
  • [ 229333-74-8 ]
  • [ 35461-93-9 ]
Reference: [1] Journal fuer Praktische Chemie - Practical Applications and Applied Chemistry (Germany), 1999, vol. 341, # 4, p. 342 - 357
  • 13
  • [ 229333-75-9 ]
  • [ 35461-93-9 ]
Reference: [1] Journal fuer Praktische Chemie - Practical Applications and Applied Chemistry (Germany), 1999, vol. 341, # 4, p. 342 - 357
  • 14
  • [ 110-00-9 ]
  • [ 10365-98-7 ]
  • [ 35461-93-9 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 2, p. 578 - 580
  • 15
  • [ 155586-44-0 ]
  • [ 35461-93-9 ]
Reference: [1] Journal fuer Praktische Chemie - Practical Applications and Applied Chemistry (Germany), 1999, vol. 341, # 4, p. 342 - 357
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