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[ CAS No. 2571-39-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2571-39-3
Chemical Structure| 2571-39-3
Chemical Structure| 2571-39-3
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Product Details of [ 2571-39-3 ]

CAS No. :2571-39-3 MDL No. :MFCD00008525
Formula : C15H14O Boiling Point : -
Linear Structure Formula :- InChI Key :JENOLWCGNVWTJN-UHFFFAOYSA-N
M.W : 210.27 Pubchem ID :75730
Synonyms :

Calculated chemistry of [ 2571-39-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.25
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 3.86
Log Po/w (WLOGP) : 3.53
Log Po/w (MLOGP) : 3.52
Log Po/w (SILICOS-IT) : 4.39
Consensus Log Po/w : 3.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0211 mg/ml ; 0.0001 mol/l
Class : Soluble
Log S (Ali) : -3.92
Solubility : 0.0256 mg/ml ; 0.000122 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.64
Solubility : 0.000477 mg/ml ; 0.00000227 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.57

Safety of [ 2571-39-3 ]

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 [ 2571-39-3 ]

* 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 [ 2571-39-3 ]
  • Downstream synthetic route of [ 2571-39-3 ]

[ 2571-39-3 ] Synthesis Path-Upstream   1~29

  • 1
  • [ 591-50-4 ]
  • [ 201230-82-2 ]
  • [ 2571-39-3 ]
YieldReaction ConditionsOperation in experiment
87% With dichloro bis(acetonitrile) palladium(II); cesium fluoride In 1-methyl-pyrrolidin-2-one at 80℃; for 6 h; General procedure: A mixture of aryl silane (0.5 mmol), aryl iodines (0.5 mmol), PdCl2(MeCN)2 (5 molpercent), and CsF (0.5 mmol) was stirred at 80oC for 6 h in NMP (5 mL) under CO (1atm). Afterwards, 2 mL water was added to the reaction solution and then filtered through a filter paper and the solution was extracted by Et2O (2 mL) for three times. The organic phase was combined and evaporated under reduced pressure. The residue was purified on a SiO2 column to afford the desired product (ethyl acetate/hexane).
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 19, p. 2017 - 2020
  • 2
  • [ 108-86-1 ]
  • [ 201230-82-2 ]
  • [ 2571-39-3 ]
YieldReaction ConditionsOperation in experiment
83% With dichloro bis(acetonitrile) palladium(II); cesium fluoride In 1-methyl-pyrrolidin-2-one at 100℃; for 6 h; General procedure: A mixture of aryl silane (0.5 mmol), aryl bromides (0.5 mmol), PdCl2(MeCN)2 (5 molpercent), and CsF (0.5 mmol) was stirred at 100oC for 6 h in NMP under CO (1atm) (5 mL). Afterwards, 2 mL water was added to the reaction solution and then filtered through a filter paper and the solution was extracted by Et2O (2 mL) for three times. The organic phase was combined and evaporated under reduced pressure. The residue was purified on a SiO2 column to afford the desired product(ethyl acetate/hexane).
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 19, p. 2017 - 2020
  • 3
  • [ 65614-94-0 ]
  • [ 2571-39-3 ]
YieldReaction ConditionsOperation in experiment
70% With oxygen; copper diacetate; potassium carbonate; aniline In dimethyl sulfoxide at 120℃; Schlenk technique; Sealed tube General procedure: An oven-dried Schlenk tube was charged with a magnetic stir-bar, 1,2-diarylalkynes 1 (0.5mmol), aniline (0.6mmol), K2CO3 (0.5mmol), Cu(OAc)2 (0.075mmol), DMSO (3mL), The tube was sealed, and oxygen was purged through syringe. Reaction was stirred at 120°C for 16–18h. After the reaction was finished, the reaction mixture was diluted in 30mL ethyl acetate, filtered on Celite pad. The organic portion was washed with a saturated solution of brine (8mL), saturated NH4Cl (8mL), a saturated solution of brine (8mL), dried (Na2SO4) and concentrated in vacuum, and the resulting residue was purified by silica gel column chromatography (hexane/ethyl acetate) to afford the desired products 2.
Reference: [1] RSC Advances, 2015, vol. 5, # 1, p. 690 - 693
[2] Tetrahedron, 2015, vol. 71, # 7, p. 1045 - 1049
  • 4
  • [ 13540-56-2 ]
  • [ 2571-39-3 ]
YieldReaction ConditionsOperation in experiment
88% With oxygen; sodium t-butanolate In dimethyl sulfoxide at 50℃; for 5 h; Sealed tube General procedure: To a predried 5 mL round-bottom flask diarylmethane 1 (0.4 mmol), dry DMSO (1 mL), andt-BuONa (0.8 mmol) were subsequently added as soon as possible. The reaction system wassealed by a rubber septum with a needle connected to an O2 balloon, and then stirred at 50 oC for5 h. During this period, the reaction system suffered complex color changes. Then the reactionmixture was allowed to cool at room temperature, and diluted with 1 mol/L HCl to pH = 6-7,washed with ethyl acetate (20 mL × 3), dried over anhydrous Na2SO4, and filtered to get clearorganic solution. The solvent was removed reduced pressure by a rotary evaporator, and theresulting residue was subjected to column chromatography on silica gel using co-solvent (ethylacetate / petroleum ether = 1/20, v/v) as eluent to give the corresponding diarylketones.
Reference: [1] Synlett, 2017, vol. 28, # 8, p. 994 - 998
  • 5
  • [ 95-47-6 ]
  • [ 98-88-4 ]
  • [ 2571-39-3 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 10, p. 2037 - 2040
[2] Tetrahedron Letters, 2005, vol. 46, # 15, p. 2697 - 2700
[3] Chinese Chemical Letters, 2010, vol. 21, # 12, p. 1395 - 1398
[4] Synthetic Communications, 2004, vol. 34, # 3, p. 479 - 485
[5] Advanced Synthesis and Catalysis, 2004, vol. 346, # 6, p. 599 - 602
[6] Synthetic Communications, 2011, vol. 41, # 7, p. 953 - 955
[7] Synthesis, 2003, # 18, p. 2877 - 2881
[8] Journal of Chemical Research, 2006, # 5, p. 333 - 334
[9] Patent: US2802032, 1955, ,
[10] Journal fuer Praktische Chemie (Leipzig), 1887, vol. <2> 35, p. 466
[11] Canadian Journal of Chemistry, 1978, vol. 56, # 15, p. 1970 - 1984
  • 6
  • [ 201230-82-2 ]
  • [ 640-60-8 ]
  • [ 55499-43-9 ]
  • [ 2571-39-3 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 89, p. 86502 - 86509
  • 7
  • [ 201230-82-2 ]
  • [ 17763-67-6 ]
  • [ 55499-43-9 ]
  • [ 2571-39-3 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 89, p. 86502 - 86509
  • 8
  • [ 80-17-1 ]
  • [ 22884-95-3 ]
  • [ 2571-39-3 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 6, p. 3275 - 3284
  • 9
  • [ 14189-53-8 ]
  • [ 2571-39-3 ]
Reference: [1] Synthetic Communications, 2011, vol. 41, # 21, p. 3134 - 3139
[2] Organic Letters, 2012, vol. 14, # 18, p. 4850 - 4853,4
  • 10
  • [ 95-47-6 ]
  • [ 774-65-2 ]
  • [ 2571-39-3 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 23, p. 9465 - 9468
  • 11
  • [ 55499-43-9 ]
  • [ 611-73-4 ]
  • [ 2571-39-3 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 89, p. 48698 - 48702
  • 12
  • [ 63468-90-6 ]
  • [ 2571-39-3 ]
Reference: [1] RSC Advances, 2017, vol. 7, # 82, p. 51928 - 51934
  • 13
  • [ 95-47-6 ]
  • [ 38447-68-6 ]
  • [ 2571-39-3 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 91, p. 12337 - 12340
  • 14
  • [ 81228-92-4 ]
  • [ 2571-39-3 ]
Reference: [1] Chinese Journal of Chemistry, 2014, vol. 32, # 12, p. 1267 - 1270
  • 15
  • [ 5973-71-7 ]
  • [ 24388-23-6 ]
  • [ 2571-39-3 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 24, p. 8741 - 8744
  • 16
  • [ 5973-71-7 ]
  • [ 38111-44-3 ]
  • [ 2571-39-3 ]
Reference: [1] Catalysis Science and Technology, 2015, vol. 5, # 9, p. 4341 - 4345
  • 17
  • [ 95-47-6 ]
  • [ 618-32-6 ]
  • [ 2571-39-3 ]
Reference: [1] Chemical Communications, 1997, # 16, p. 1567 - 1568
  • 18
  • [ 93-58-3 ]
  • [ 95-47-6 ]
  • [ 2571-39-3 ]
Reference: [1] Tetrahedron, 2000, vol. 56, # 37, p. 7199 - 7203
  • 19
  • [ 21900-23-2 ]
  • [ 71-43-2 ]
  • [ 2571-39-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2010, vol. 8, # 14, p. 3281 - 3286
  • 20
  • [ 100-52-7 ]
  • [ 2571-39-3 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 18, p. 4850 - 4853,4
  • 21
  • [ 583-71-1 ]
  • [ 2571-39-3 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 18, p. 4850 - 4853,4
  • 22
  • [ 2159-42-4 ]
  • [ 2571-39-3 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 2254
  • 23
  • [ 95-47-6 ]
  • [ 65-85-0 ]
  • [ 2571-39-3 ]
  • [ 13319-69-2 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 24, p. 4723 - 4727
  • 24
  • [ 95-47-6 ]
  • [ 65-85-0 ]
  • [ 2571-39-3 ]
Reference: [1] Patent: US2818436, 1955, ,
[2] Patent: US2818436, 1955, ,
[3] Journal of Organic Chemistry, 1998, vol. 63, # 24, p. 8946 - 8951
  • 25
  • [ 98-88-4 ]
  • [ 2571-39-3 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 91, p. 12337 - 12340
  • 26
  • [ 95-47-6 ]
  • [ 100-44-7 ]
  • [ 2571-39-3 ]
Reference: [1] Synlett, 2017, vol. 28, # 8, p. 994 - 998
  • 27
  • [ 95-47-6 ]
  • [ 98-88-4 ]
  • [ 2571-39-3 ]
  • [ 13319-69-2 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2010, vol. 31, # 11, p. 3156 - 3158
  • 28
  • [ 95-47-6 ]
  • [ 98-07-7 ]
  • [ 2571-39-3 ]
Reference: [1] Synthesis, 1991, # 4, p. 322 - 324
  • 29
  • [ 95-47-6 ]
  • [ 93-97-0 ]
  • [ 2571-39-3 ]
  • [ 13319-69-2 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2004, vol. 77, # 10, p. 1893 - 1896
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