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Chemistry
Organic Building Blocks
Aryls
fluorobenzene
2,4,6-Triisopropylbenzoic acid
Chemistry
Organic Building Blocks
Aryls
Fluorinated Building Blocks Carboxylic Acids Benzene Compounds
fluorobenzene
cumene p-tolyl benzoic acid 1,3,5-triisopropylbenzene benzoyl benzyl

[ CAS No. 49623-71-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 49623-71-4
Chemical Structure| 49623-71-4
Chemical Structure| 49623-71-4
Structure of 49623-71-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 49623-71-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 49623-71-4 ]

SDS Specification
Alternatived Products of [ 49623-71-4 ]

Product Details of [ 49623-71-4 ]

CAS No. :49623-71-4 MDL No. :MFCD00015031
Formula : C16H24O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ULVHAZFBJJXIDO-UHFFFAOYSA-N
M.W : 248.36 Pubchem ID :96214
Synonyms :

Calculated chemistry of [ 49623-71-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 77.14
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.93
Log Po/w (XLOGP3) : 4.83
Log Po/w (WLOGP) : 4.76
Log Po/w (MLOGP) : 4.17
Log Po/w (SILICOS-IT) : 4.44
Consensus Log Po/w : 4.22

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.41
Solubility : 0.00977 mg/ml ; 0.0000393 mol/l
Class : Moderately soluble
Log S (Ali) : -5.35
Solubility : 0.00112 mg/ml ; 0.0000045 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0141 mg/ml ; 0.0000569 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.91

Safety of [ 49623-71-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 49623-71-4 ]

* 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.

  • Downstream synthetic route of [ 49623-71-4 ]

[ 49623-71-4 ] Synthesis Path-Downstream   1~88

  • 1
  • [ 49623-71-4 ]
  • [ 57199-00-5 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride
With thionyl chloride for 16h; Heating;
With thionyl chloride 1.) a) 18 h, b) reflux, 5 h;
With thionyl chloride for 12h; Heating;
With thionyl chloride Reflux;
With oxalyl dichloride; N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere;
With thionyl chloride; N,N-dimethyl-formamide In dichloromethane at 30℃; for 16h;
With thionyl chloride; N,N-dimethyl-formamide In dichloromethane at 0 - 50℃; for 4h;

Reference： [1]Fuson; Horning [Journal of the American Chemical Society, 1940, vol. 62, p. 2962]
[2]Beak, Peter; Carter, Linda G. [Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2363 - 2373]
[3]Beak, Peter; Becker, Peter D. [Journal of Organic Chemistry, 1982, vol. 47, # 20, p. 3855 - 3861]
[4]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
[5]Location in patent: body text Zhang, Jian; Yang, Nianfa; Yang, Liwen [Molecules, 2012, vol. 17, # 6, p. 6415 - 6423]
[6]Berger, Martin; Kaiser, Daniel; Maulide, Nuno; Spieß, Philipp [Journal of the American Chemical Society, 2021, vol. 143, # 28, p. 10524 - 10529]
[7]Mal, Sourjya; Uttry, Alexander; Van Gemmeren, Manuel [Journal of the American Chemical Society, 2021, vol. 143, # 29, p. 10895 - 10901]
[8]Farizyan, Mirxan; Mondal, Arup; Mal, Sourjya; Deufel, Fritz; Van Gemmeren, Manuel [Journal of the American Chemical Society, 2021, vol. 143, # 40, p. 16370 - 16376]
  • 2
  • [ 124-38-9 ]
  • [ 21524-34-5 ]
  • [ 49623-71-4 ]
YieldReaction ConditionsOperation in experiment
52% Stage #1: 2,4,6-triisopropyl-1-bromobenzene With 2-methyltetrahydrofuran; magnesium; lithium hydroxide for 1h; Inert atmosphere; Sealed tube; Milling; Stage #2: carbon dioxide for 0.75h; Sealed tube; Milling;
(i) tBuLi, THF, hexane, (ii) /BRN= 1900390/; Multistep reaction;
With tert.-butyl lithium 1.) THF, pentane, -78 deg C, 30 min, 2.) 15 min; Yield given. Multistep reaction;
With (2’,4’,6’-triisopropyl-[1,1’-biphenyl]-2-yl)-diphenylphosphine; (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; palladium diacetate; caesium carbonate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 20℃; for 6h; Irradiation;

Reference： [1]Pfennig, Victoria S.; Villella, Romina C.; Nikodemus, Julia; Bolm, Carsten [Angewandte Chemie - International Edition, 2022, vol. 61, # 9][Angew. Chem., 2022, vol. 134, # 9]
[2]Schlecker,R. et al. [Helvetica Chimica Acta, 1978, vol. 61, p. 512 - 526]
[3]Beak, Peter; Carter, Linda G. [Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2363 - 2373]
[4]Shimomaki, Katsuya; Murata, Kei; Martin, Ruben; Iwasawa, Nobuharu [Journal of the American Chemical Society, 2017, vol. 139, # 28, p. 9467 - 9470]
  • 3
  • [ 74-96-4 ]
  • [ 49623-71-4 ]
  • [ 63846-76-4 ]
Reference： [1]Journal of Organic Chemistry,1981,vol. 46,p. 2363 - 2373
[2]Journal of the American Chemical Society,2013,vol. 135,p. 5316 - 5319
  • 4
  • [ 111-83-1 ]
  • [ 49623-71-4 ]
  • [ 77256-40-7 ]
YieldReaction ConditionsOperation in experiment
62% With sodium hydroxide; tetra(n-butyl)ammonium hydrogensulfate In chloroform; water for 16h; Ambient temperature;
Reference： [1]Beak, Peter; Carter, Linda G. [Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2363 - 2373]
  • 5
  • [ 49623-71-4 ]
  • [ 4276-88-4 ]
YieldReaction ConditionsOperation in experiment
With lithium aluminium tetrahydride In diethyl ether
Multi-step reaction with 4 steps 1: thionyl chloride / 1.) a) 18 h, b) reflux, 5 h 2: NaH / 40 h / Heating 3: 1.) sec-BuLi, TMEDA / 1.) THF, -98 deg C, 2.) a0 -98 deg C, b) from -98 deg C to RT 4: 76 percent / LiAlH4
Reference： [1]Wagner, Peter J.; Meador, Michael A.; Zhou, Boli; Park, Bong-Ser [Journal of the American Chemical Society, 1991, vol. 113, # 25, p. 9630 - 9639]
[2]Beak, Peter; Becker, Peter D. [Journal of Organic Chemistry, 1982, vol. 47, # 20, p. 3855 - 3861]
  • 6
  • [ 82797-44-2 ]
  • [ 49623-71-4 ]
  • [ 62533-55-5 ]
YieldReaction ConditionsOperation in experiment
1: 90% 2: 62% With sodium hydride In tetrahydrofuran for 19h; Ambient temperature;
Reference： [1]Beak, Peter; Becker, Peter D. [Journal of Organic Chemistry, 1982, vol. 47, # 20, p. 3855 - 3861]
  • 7
  • [ 49623-71-4 ]
  • [ 106-94-5 ]
  • [ 77256-39-4 ]
YieldReaction ConditionsOperation in experiment
99% With tetra(n-butyl)ammonium hydrogensulfate; sodium hydroxide In chloroform; water at 20℃; for 67h; Inert atmosphere; Schlenk technique;
95% With tetra(n-butyl)ammonium hydrogensulfate; sodium hydroxide In chloroform; water at 20℃;
84% With sodium hydroxide; tetra(n-butyl)ammonium hydrogensulfate In chloroform; water for 16h; Ambient temperature;
84% With tetra(n-butyl)ammonium hydrogensulfate; sodium hydroxide In chloroform; water

Reference： [1]Noble, Adam; Roesner, Stefan; Aggarwal, Varinder K. [Angewandte Chemie - International Edition, 2016, vol. 55, # 51, p. 15920 - 15924][Angew. Chem., 2016, vol. 128, # 51, p. 16152 - 16156,5]
[2]Linne, Yannick; Schönwald, Axel; Weißbach, Sebastian; Kalesse, Markus [Chemistry - A European Journal, 2020, vol. 26, # 36, p. 7998 - 8002]
[3]Beak, Peter; Carter, Linda G. [Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2363 - 2373]
[4]Roesner, Stefan; Blair, Daniel J.; Aggarwal, Varinder K. [Chemical Science, 2015, vol. 6, # 7, p. 3718 - 3723]
  • 8
  • [ 49623-71-4 ]
  • [ 106-95-6 ]
  • [ 77256-45-2 ]
YieldReaction ConditionsOperation in experiment
87% With sodium hydroxide; tetra(n-butyl)ammonium hydrogensulfate In chloroform; water for 16h; Ambient temperature;
Reference： [1]Beak, Peter; Carter, Linda G. [Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2363 - 2373]
  • 9
  • [ 49623-71-4 ]
  • [ 112-82-3 ]
  • [ 77256-44-1 ]
YieldReaction ConditionsOperation in experiment
80% With sodium hydroxide; tetra(n-butyl)ammonium hydrogensulfate In chloroform; water for 16h; Ambient temperature;
Reference： [1]Beak, Peter; Carter, Linda G. [Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2363 - 2373]
  • 10
  • [ 6351-10-6 ]
  • [ 49623-71-4 ]
  • (+/-)-(1-indanyl) 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% With triphenylphosphine; diethylazodicarboxylate In toluene at 0 - 20℃;
Reference： [1]Hammerschmidt, Friedrich; Hanninger, Achim; Peric Simov, Biljana; Voellenkle, Horst; Werner, Andreas [European Journal of Organic Chemistry, 1999, # 12, p. 3511 - 3518]
  • 11
  • [ 49623-71-4 ]
  • [ 25501-32-0 ]
  • (R)-(+)-(1-indanyl) 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With triphenylphosphine; diethylazodicarboxylate In toluene at 0 - 20℃;
Reference： [1]Hammerschmidt, Friedrich; Hanninger, Achim; Peric Simov, Biljana; Voellenkle, Horst; Werner, Andreas [European Journal of Organic Chemistry, 1999, # 12, p. 3511 - 3518]
  • 12
  • [ 53732-47-1 ]
  • [ 49623-71-4 ]
  • (R)-(+)-(1,2,3,4-tetrahydro-1-naphthyl) 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With triphenylphosphine; diethylazodicarboxylate In toluene at 0 - 20℃;
Reference： [1]Hammerschmidt, Friedrich; Hanninger, Achim; Peric Simov, Biljana; Voellenkle, Horst; Werner, Andreas [European Journal of Organic Chemistry, 1999, # 12, p. 3511 - 3518]
  • 13
  • [ 49623-71-4 ]
  • [ 23357-45-1 ]
  • (S)-(-)-(1,2,3,4-tetrahydro-1-naphthyl) 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With triphenylphosphine; diethylazodicarboxylate In toluene at 0 - 20℃;
Reference： [1]Hammerschmidt, Friedrich; Hanninger, Achim; Peric Simov, Biljana; Voellenkle, Horst; Werner, Andreas [European Journal of Organic Chemistry, 1999, # 12, p. 3511 - 3518]
  • 14
  • [ 49623-71-4 ]
  • [ 78-39-7 ]
  • [ 63846-76-4 ]
Reference： [1]Synlett,2004,p. 1604 - 1606
[2]Tetrahedron,2006,vol. 62,p. 1309 - 1317
  • 15
  • [ 49623-71-4 ]
  • [ 100-51-6 ]
  • [ 77256-41-8 ]
YieldReaction ConditionsOperation in experiment
99% With triphenylphosphine; diethylazodicarboxylate In benzene at 0 - 20℃; for 2h;
Reference： [1]Grana, Paula; Paleo, M. Rita; Sardina, F. Javier [Journal of the American Chemical Society, 2002, vol. 124, # 42, p. 12511 - 12514]
  • 16
  • [ 49623-71-4 ]
  • [ 79288-68-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 17
  • [ 49623-71-4 ]
  • [ 64712-52-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether / 3 h
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 18
  • [ 49623-71-4 ]
  • [ 79288-71-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 19
  • [ 49623-71-4 ]
  • [ 88132-03-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether / 3 h 3: 1.) TMEDA, sec-BuLi; 2.) D2O / 1.) THF, -78 deg C, 5 h
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 20
  • [ 49623-71-4 ]
  • [ 88131-98-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether 3: 1.) TMEDA, sec-BuLi; 2.) CH3OD / 1.) THF, -78 deg C, 5 h
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 21
  • [ 49623-71-4 ]
  • [ 88131-99-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether 3: 1.) TMEDA, sec-BuLi; 2.) CH3OD / 1.) THF, -78 deg C, 5 h
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 22
  • [ 49623-71-4 ]
  • [ 88131-78-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether 3: 30 percent / TMEDA, sec-BuLi
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 23
  • [ 49623-71-4 ]
  • [ 88131-75-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether 3: 30 percent / TMEDA, sec-BuLi
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 24
  • [ 49623-71-4 ]
  • [ 88131-76-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether 3: 30 percent / TMEDA, sec-BuLi
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 25
  • [ 49623-71-4 ]
  • [ 88131-77-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether 3: 50 percent / TMEDA, sec-BuLi
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 26
  • [ 49623-71-4 ]
  • [ 88132-05-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether 3: 61 percent / TMEDA, sec-BuLi 4: sodium acetate, pyridinium chlorochromate / CH2Cl2 / 2 h 5: sodium / methanol / 2 h / Heating
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 27
  • [ 49623-71-4 ]
  • [ 88131-97-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether 3: 61 percent / TMEDA, sec-BuLi 4: sodium acetate, pyridinium chlorochromate / CH2Cl2 / 2 h
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 28
  • [ 49623-71-4 ]
  • [ 79288-70-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether 3: 61 percent / TMEDA, sec-BuLi
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 29
  • [ 49623-71-4 ]
  • [ 79288-70-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: thionyl chloride / 12 h / Heating 2: diethyl ether 3: 61 percent / TMEDA, sec-BuLi 4: sodium acetate, pyridinium chlorochromate / CH2Cl2 / 2 h 5: sodium / methanol / 2 h / Heating 6: LiAlH4 / diethyl ether / 10 h / Heating
Reference： [1]Beak, Peter; Zajdel, William J. [Journal of the American Chemical Society, 1984, vol. 106, # 4, p. 1010 - 1018]
  • 30
  • [ 49623-71-4 ]
  • [ 38580-86-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: LiAlH4 / diethyl ether 2: thionyl chloride
Reference： [1]Wagner, Peter J.; Meador, Michael A.; Zhou, Boli; Park, Bong-Ser [Journal of the American Chemical Society, 1991, vol. 113, # 25, p. 9630 - 9639]
  • 31
  • [ 49623-71-4 ]
  • [ 4276-84-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: LiAlH4 / diethyl ether 2: thionyl chloride 3: dimethylsulfoxide
Reference： [1]Wagner, Peter J.; Meador, Michael A.; Zhou, Boli; Park, Bong-Ser [Journal of the American Chemical Society, 1991, vol. 113, # 25, p. 9630 - 9639]
  • 32
  • [ 49623-71-4 ]
  • [ 90432-29-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: LiAlH4 / diethyl ether 2: thionyl chloride 3: dimethylsulfoxide 4: diethyl ether / 4 h / Heating
Reference： [1]Wagner, Peter J.; Meador, Michael A.; Zhou, Boli; Park, Bong-Ser [Journal of the American Chemical Society, 1991, vol. 113, # 25, p. 9630 - 9639]
  • 33
  • [ 49623-71-4 ]
  • [ 136667-09-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: LiAlH4 / diethyl ether 2: thionyl chloride 3: dimethylsulfoxide 4: diethyl ether / 4 h / Heating 5: sodium carbonate, D2O / dioxane / Heating
Reference： [1]Wagner, Peter J.; Meador, Michael A.; Zhou, Boli; Park, Bong-Ser [Journal of the American Chemical Society, 1991, vol. 113, # 25, p. 9630 - 9639]
  • 34
  • [ 57199-00-5 ]
  • [ 49623-71-4 ]
YieldReaction ConditionsOperation in experiment
99% With water; triethylamine In acetone for 18h; Reflux; 4.1.10. 2,4,6-Triisopropylbenzoic acid (10) To a solution of 2,4,6-triisopropylbenzoyl chloride (100 mg,0.375 mmol) in acetone (20 mL), Et3N (54.2 mL, 0.375 mmol) and water (3.4 mL, 0.188 mmol) were added under stirring. The mixture was refluxed for 18 h until TLC indicated that the reaction was complete. The solvent was concentrated under reduced pressure.The residue was purified by silica gel column chromatography (1:10/1:5, v/v, EtOAc:Petroleum ether) to give 10 (92 mg, 99%) as a white solid; Rf = 0.8 (1:5, EtOAc:Petroleum ether); mp 186-187 °C; 1H NMR (DMSO): δ 7.04 (s, 2H, Ar-H), 3.07-3.03 (m, 2H, 2 x CH(CH3)2), 2.92-2.89 (m, 1H, CH(CH3)2), 1.30-1.25 (m, 18H, 6 x CH3); 13C NMR (DMSO): δ 171.4, 149.0, 143.3, 132.0, 120.4, 33.6, 30.8, 23.8; ESI-MS m/z: 247.3 ([M-H]-).
Multi-step reaction with 3 steps 1: NaH / 40 h / Heating 2: 1.) sec-BuLi, TMEDA / 1.) THF, -98 deg C, 2.) a) -98 deg C, b) from -98 deg C to RT 3: 90 percent / NaH / tetrahydrofuran / 19 h / Ambient temperature
Reference： [1]Cai, Haiyan; Liu, Qiufeng; Gao, Dingding; Wang, Ting; Chen, Tiantian; Yan, Guirui; Chen, Kaixian; Xu, Yechun; Wang, Heyao; Li, Yingxia; Zhu, Weiliang [European Journal of Medicinal Chemistry, 2015, vol. 90, p. 241 - 250]
[2]Beak, Peter; Becker, Peter D. [Journal of Organic Chemistry, 1982, vol. 47, # 20, p. 3855 - 3861]
  • 35
  • [ 49623-71-4 ]
  • [ 63846-76-4 ]
Reference： [1]Journal of Organic Chemistry,1981,vol. 46,p. 2363 - 2373
  • 36
  • [ 1271-24-5 ]
  • [ 49623-71-4 ]
  • Cr2(O2CC6H2(CH(CH3)2)3)4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% In toluene reflux, 12 h; soln. layered with hexanes; elem. anal.;
Reference： [1]Cotton, F. Albert; Hillard, Elizabeth A.; Murillo, Carlos A.; Zhou, Hong-Cai [Journal of the American Chemical Society, 2000, vol. 122, # 2, p. 416 - 417]
  • 37
  • rhodium(III) chloride trihydrate [ No CAS ]
  • [ 49623-71-4 ]
  • [ 67-64-1 ]
  • Rh2(2,4,6-triisopropylbenzoate)4(acetone)2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
15% With sodium ethoxide In ethanol; acetone byproducts: Rh; sodium ethoxide dissolved in EtOH; HO2CC6H2(CH(CH3)2)3 added; RhCl3*3H2Oadded; refluxed for 18 h; suspn. filtered; solvent removed (vac.); extd . (CHCl3); dried (vac.); redissolved (Me2CO); soln. concd.; cooled to -10°C; mother liquor decanted; washed (acetone); acetone removed (vac.) at room temp.; elem. anal.;
Reference： [1]Cotton, F. Albert; Hillard, Elizabeth A.; Murillo, Carlos A. [Journal of the American Chemical Society, 2002, vol. 124, # 20, p. 5658 - 5660]
  • 38
  • bis(trimethylsilyl)amide yttrium(III) [ No CAS ]
  • [ 49623-71-4 ]
  • [ 884337-58-0 ]
YieldReaction ConditionsOperation in experiment
99% In not given 3 equiv of triisopropylbenzoic acid; crystd. from DMSO;
95% In tetrahydrofuran byproducts: HN(SiMe3)2; under vac.; to a soln. of Y-contg. compd. (2.00 mmol) in THF was slowly added a soln. of carboxylic acid (6.00 mmol) in THF at -45°C; stirring at ambient temp. overnight (16 h); the solvent and volatiles were removed in vac.; solid was washed severaltimes with hexane; drying for several hours; elem. anal.;
Reference： [1]Fischbach, Andreas; Perdih, Franc; Sirsch, Peter; Scherer, Wolfgang; Anwander, Reiner [Organometallics, 2002, vol. 21, # 22, p. 4569 - 4571]
[2]Fischbach, Andreas; Perdih, Franc; Herdtweck, Eberhardt; Anwander, Reiner [Organometallics, 2006, vol. 25, # 7, p. 1626 - 1642]
  • 39
  • [ 64-17-5 ]
  • [ 49623-71-4 ]
  • [ 63846-76-4 ]
Reference： [1]Tetrahedron Letters,2008,vol. 49,p. 6800 - 6803
[2]Organic Letters,2017,vol. 19,p. 166 - 169
[3]Journal of the American Chemical Society,2018,vol. 140,p. 14677 - 14686
  • 40
  • [ 4227-95-6 ]
  • [ 49623-71-4 ]
  • [ 1133932-16-7 ]
YieldReaction ConditionsOperation in experiment
75% Stage #1: 2,4,6-triisopropylbenzoic acid With potassium <i>tert</i>-butylate In tetrahydrofuran Inert atmosphere; Stage #2: [13C]methyl iodide In tetrahydrofuran at 20℃; for 48h; Inert atmosphere;
Reference： [1]Kapeller, Dagmar C.; Hammerschmidt, Friedrich [Journal of Organic Chemistry, 2009, vol. 74, # 6, p. 2380 - 2388]
  • 41
  • [ 696-62-8 ]
  • [ 49623-71-4 ]
  • 4-methoxy-2',4',6'-tri-isopropylbiphenyl [ No CAS ]
YieldReaction ConditionsOperation in experiment
12% With palladium diacetate; silver carbonate; tert-butyl XPhos In dimethyl sulfoxide; N,N-dimethyl-formamide at 200℃; for 0.0833333h; Microwave; Molecular sieve;
Reference： [1]Voutchkova, Adelina; Coplin, Abigail; Leadbeater, Nicholas E.; Crabtree, Robert H. [Chemical Communications, 2008, # 47, p. 6312 - 6314]
  • 42
  • ruthenium(III) chloride trihydrate [ No CAS ]
  • [ 49623-71-4 ]
  • Ru2(2,4,6-triisopropylbenzoate)4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% With H2 In methanol H2 bubbled through soln. of RuCl2*3H2O in MeOH contg. catalytic amt. of Pt black for 4 h, soln. filtered through Celite into Schlenk flask contg. 2,4,6-triisopropylbenzoic acid, mixt. refluxed for 16 h; mixt. cooled to room temp., filtered through Celite, filtrate evapd. under vac., residue dissolved in hexane, soln. filtered, filtrate evapd. under vac.; elem. anal.;
Reference： [1]Gracia, Raquel; Adams, Harry; Patmore, Nathan J. [Inorganica Chimica Acta, 2010, vol. 363, # 14, p. 3856 - 3864]
  • 43
  • tetraacetatodiruthenium chloride [ No CAS ]
  • [ 49623-71-4 ]
  • Ru2(2,4,6-triisopropylbenzoate)4Cl [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% With CH3COOH In neat (no solvent) mixt. of Ru complex and 10 fold excess of 2,4,6-triisopropylbenzoic acidheated at 220°C for 6 h, mixt. was cooled to room temp. every 2 h and condensed CH3COOH was removed under vac.; cooled, excess of ligand removed by sublimation at 130°C and 1E-3Torr; elem. anal.;
Reference： [1]Gracia, Raquel; Adams, Harry; Patmore, Nathan J. [Inorganica Chimica Acta, 2010, vol. 363, # 14, p. 3856 - 3864]
  • 44
  • [ 49623-71-4 ]
  • [ 66003-76-7 ]
  • [ 1310069-96-5 ]
YieldReaction ConditionsOperation in experiment
90% With potassium <i>tert</i>-butylate In N,N-dimethyl-formamide for 1h; Inert atmosphere; Reflux;
Reference： [1]Petersen, Tue B.; Khan, Rehan; Olofsson, Berit [Organic Letters, 2011, vol. 13, # 13, p. 3462 - 3465]
  • 45
  • [ 49623-71-4 ]
  • [ 66003-76-7 ]
  • C22H30O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With potassium <i>tert</i>-butylate In toluene at 0℃; for 1.25h; Reflux;
Reference： [1]Jalalian, Nazli; Petersen, Tue B.; Olofsson, Berit [Chemistry - A European Journal, 2012, vol. 18, # 44, p. 14140 - 14149,10]
  • 46
  • (4-methoxyphenyl)(2,4,6-triisopropylphenyl)iodonium tetrafluoroborate [ No CAS ]
  • [ 49623-71-4 ]
  • 2,4,6-triisopropylphenyl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With potassium <i>tert</i>-butylate In toluene at 0℃; for 1.25h; Reflux;
Reference： [1]Jalalian, Nazli; Petersen, Tue B.; Olofsson, Berit [Chemistry - A European Journal, 2012, vol. 18, # 44, p. 14140 - 14149,10]
  • 47
  • [ 78-83-1 ]
  • [ 49623-71-4 ]
  • [ 1352127-77-5 ]
YieldReaction ConditionsOperation in experiment
92% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at -5 - 20℃; for 16.5h;
91% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 16h; Inert atmosphere;
Reference： [1]Chen, Jack L.-Y.; Scott, Helen K.; Hesse, Matthew J.; Willis, Christine L.; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2013, vol. 135, # 14, p. 5316 - 5319]
[2]Mykura, Rory C.; Veth, Simon; Varela, Ana; Dewis, Lydia; Farndon, Joshua J.; Myers, Eddie L.; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2018, vol. 140, # 44, p. 14677 - 14686]
  • 48
  • [ 123-51-3 ]
  • [ 49623-71-4 ]
  • [ 1428538-13-9 ]
YieldReaction ConditionsOperation in experiment
93% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at -5 - 20℃; for 16h;
86% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran; pentane at 0 - 20℃; for 16h;
Reference： [1]Chen, Jack L.-Y.; Scott, Helen K.; Hesse, Matthew J.; Willis, Christine L.; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2013, vol. 135, # 14, p. 5316 - 5319]
[2]Fawcett, Alexander; Nitsch, Dominik; Ali, Muhammad; Bateman, Joseph M.; Myers, Eddie L.; Aggarwal, Varinder K. [Angewandte Chemie - International Edition, 2016, vol. 55, # 47, p. 14663 - 14667][Angew. Chem., 2016, vol. 128, # 47, p. 14883 - 14887]
  • 49
  • [ 49623-71-4 ]
  • [Cd(OAc)(2,2'-bipyridine)2](ClO4)(H2O) [ No CAS ]
  • [Cd(tipba)2(2,2'-bipyridine)2](2,4,6-triisopropylbenzoic acid) [ No CAS ]
YieldReaction ConditionsOperation in experiment
32.8% In methanol for 0.25h; Synthesis of [Zn(3-aba)(2,2'-bpy)2](ClO4)(H2O) (1) General procedure: [Zn(OAc)(2,2'-bpy)2](ClO4)(H2O) (554 mg, 1 mmol) was dissolved in methanol (50 mL). To this, clear solution of 3-aminobenzoic acid (137 mg, 1 mmol) in 10 mL of methanol was added. The resulting solution was stirred for 15 min and filtered. X-ray quality crystals were formed from the solution after one week. Yield: 0.390 g (60.0%).
Reference： [1]Palanisami, Nallasamy; Rajakannu, Palanisamy; Murugavel, Ramaswamy [Inorganica Chimica Acta, 2013, vol. 405, p. 522 - 531]
  • 50
  • [ 26184-62-3 ]
  • [ 49623-71-4 ]
  • (R)-pentan-2-yl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0℃; for 4.16667h;
Reference： [1]Pulis, Alexander P.; Blair, Daniel J.; Torres, Eva; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2013, vol. 135, # 43, p. 16054 - 16057]
  • 51
  • [ 49623-71-4 ]
  • (+)-(S)-4-phenylbutan-2-ol [ No CAS ]
  • (R)-4-phenylbutan-2-yl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0℃; for 4.16667h;
Reference： [1]Pulis, Alexander P.; Blair, Daniel J.; Torres, Eva; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2013, vol. 135, # 43, p. 16054 - 16057]
  • 52
  • [ 626-94-8 ]
  • [ 49623-71-4 ]
  • (R)-hex-5-en-2-yl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at -20℃;
Reference： [1]Pulis, Alexander P.; Blair, Daniel J.; Torres, Eva; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2013, vol. 135, # 43, p. 16054 - 16057]
  • 53
  • [ 49623-71-4 ]
  • [ 71747-37-0 ]
  • (R)-1-phenylpentan-3-yl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0℃; for 4.16667h;
Reference： [1]Pulis, Alexander P.; Blair, Daniel J.; Torres, Eva; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2013, vol. 135, # 43, p. 16054 - 16057]
  • 54
  • [ 49623-71-4 ]
  • 5-ethoxycarbonyl-4-phenyl-6-methyl-3,4-dihydropyrimidine-2(1H)-thione [ No CAS ]
  • [ 536-74-3 ]
  • (E)-ethyl 6-methyl-2-(2-oxo-2-phenylethylidene)-4-phenyl-3-(2,4,6-triisopropylbenzoyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With copper(I) oxide; palladium diacetate; bis[2-(diphenylphosphino)phenyl] ether In 1,4-dioxane at 110℃; for 24h; Inert atmosphere; Schlenk technique;
Reference： [1]Yan, Zhong-Fei; Quan, Zheng-Jun; Da, Yu-Xia; Zhang, Zhang; Wang, Xi-Cun [Chemical Communications, 2014, vol. 50, # 88, p. 13555 - 13558]
  • 55
  • [ 49623-71-4 ]
  • [ 100-39-0 ]
  • [ 77256-41-8 ]
YieldReaction ConditionsOperation in experiment
92% With potassium carbonate In tetrahydrofuran at 20℃; for 48h; Inert atmosphere;
Reference： [1]Barsamian, Adam L.; Wu, Zhenhua; Blakemore, Paul R. [Organic and Biomolecular Chemistry, 2015, vol. 13, # 12, p. 3781 - 3786]
  • 56
  • [ 49623-71-4 ]
  • N-(2-(pyridin-2-yl)propan-2-yl)benzamide [ No CAS ]
  • 2-((2-(pyridin-2-yl)propan-2-yl)carbamoyl)phenyl 2,4,6-triisopropylbenzoate [ No CAS ]
  • 2-((2-(pyridin-2-yl)propan-2-yl)carbamoyl)-1,3-phenylene bis(2,4,6-triisopropylbenzoate) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With copper (I) acetate; lithium carbonate; silver nitrate In N,N-dimethyl-formamide at 120℃; for 24h; Inert atmosphere; Sealed tube; Overall yield = 72 %; 2.3 General procedure for copper-catalyzed C(sp2)-Hesterification General procedure: To a 50 mL sealed tube was added 1 (0.15 mmol), acid(0.45 mmol), CuOAc (7.4 mg, 0.06 mmol), AgNO3 (101.9mg, 0.6 mmol), Li2CO3 (33.3 mg, 0.45 mmol) and DMF (3mL). The mixture was purged with N2 and stirred at 120 °Cfor 24 h. The reaction mixture was then cooled to roomtemperature, diluted with dichloromethane and quenchedwith saturated sodium sulfide. The aqueous phase was extractedwith dichloromethane (3×10 mL). The combinedorganic phase was dried with anhydrous magnesium sulfate.After concentration, the resulting residue was purified byflash chromatography to afford the product.
Reference： [1]Zhao, Sheng; Chen, Fa-Jie; Liu, Bin; Shi, Bing-Feng [Science China Chemistry, 2015, vol. 58, # 8, p. 1302 - 1309]
  • 57
  • [ 49623-71-4 ]
  • [ 536-74-3 ]
  • 6-methyl-4-phenylsulfanyl-1,4-dihydro-pyrimidine-5-carboxylic acid ethyl ester [ No CAS ]
  • C38H44N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With copper(I) oxide; bis[2-(diphenylphosphino)phenyl] ether In 1,4-dioxane at 110℃; for 48h; Inert atmosphere; Schlenk technique;
Reference： [1]Yang, Quanlu; Quan, Zhengjun; Du, Baoxin; Wu, Shang; Li, Peidong; Sun, Yanxia; Lei, Ziqiang; Wang, Xicun [Catalysis Science and Technology, 2015, vol. 5, # 9, p. 4522 - 4531]
  • 58
  • [ 4549-31-9 ]
  • [ 49623-71-4 ]
  • heptane-1,7-diyl bis(2,4,6-triisopropylbenzoate) [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With tetra(n-butyl)ammonium hydrogensulfate; sodium hydroxide In chloroform; water at 20℃; for 48h; regioselective reaction;
Reference： [1]Fawcett, Alexander; Nitsch, Dominik; Ali, Muhammad; Bateman, Joseph M.; Myers, Eddie L.; Aggarwal, Varinder K. [Angewandte Chemie - International Edition, 2016, vol. 55, # 47, p. 14663 - 14667][Angew. Chem., 2016, vol. 128, # 47, p. 14883 - 14887]
  • 59
  • [ 49623-71-4 ]
  • [ 73842-99-6 ]
  • 3-((tert-butyldimethylsilyl)oxy)propyl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; Inert atmosphere;
68% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 4h;
Reference： [1]Linne, Yannick; Schönwald, Axel; Weißbach, Sebastian; Kalesse, Markus [Chemistry - A European Journal, 2020, vol. 26, # 36, p. 7998 - 8002]
[2]Fawcett, Alexander; Nitsch, Dominik; Ali, Muhammad; Bateman, Joseph M.; Myers, Eddie L.; Aggarwal, Varinder K. [Angewandte Chemie - International Edition, 2016, vol. 55, # 47, p. 14663 - 14667][Angew. Chem., 2016, vol. 128, # 47, p. 14883 - 14887]
  • 60
  • [ 122-97-4 ]
  • [ 49623-71-4 ]
  • [ 1338073-31-6 ]
YieldReaction ConditionsOperation in experiment
95% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 4.5h;
82% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 16h; Inert atmosphere;
59% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; Inert atmosphere;
Reference： [1]Varela, Ana; Garve, Lennart K. B.; Leonori, Daniele; Aggarwal, Varinder K. [Angewandte Chemie - International Edition, 2017, vol. 56, # 8, p. 2127 - 2131][Angew. Chem., 2017, vol. 129, p. 2159 - 2163]
[2]Mykura, Rory C.; Veth, Simon; Varela, Ana; Dewis, Lydia; Farndon, Joshua J.; Myers, Eddie L.; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2018, vol. 140, # 44, p. 14677 - 14686]
[3]Linne, Yannick; Schönwald, Axel; Weißbach, Sebastian; Kalesse, Markus [Chemistry - A European Journal, 2020, vol. 26, # 36, p. 7998 - 8002]
  • 61
  • [ 49623-71-4 ]
  • [ 213740-15-9 ]
  • (R)-4-((tert-butyldiphenylsilyl)oxy)-2-methylbutyl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 4.5h;
Reference： [1]Varela, Ana; Garve, Lennart K. B.; Leonori, Daniele; Aggarwal, Varinder K. [Angewandte Chemie - International Edition, 2017, vol. 56, # 8, p. 2127 - 2131][Angew. Chem., 2017, vol. 129, p. 2159 - 2163]
  • 62
  • [ 49623-71-4 ]
  • tert-butyl (S)-2-((3R,4R)-6-hydroxy-4-methylhex-1-en-3-yl)pyrrolidine-1-carboxylate [ No CAS ]
  • tert-butyl (S)-2-((3R,4R)-4-methyl-6-((2,4,6-triisopropylbenzoyl)oxy)hex-1-en-3-yl)pyrrolidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 4.5h;
Reference： [1]Varela, Ana; Garve, Lennart K. B.; Leonori, Daniele; Aggarwal, Varinder K. [Angewandte Chemie - International Edition, 2017, vol. 56, # 8, p. 2127 - 2131][Angew. Chem., 2017, vol. 129, p. 2159 - 2163]
  • 63
  • [ 49623-71-4 ]
  • [ 108-88-3 ]
  • [ 77256-41-8 ]
YieldReaction ConditionsOperation in experiment
91% With di-tert-butyl peroxide; C11H23N2(1+)*Br4Fe(1-) at 110℃; for 24h;
Reference： [1]Lu, Bing; Zhu, Fan; Sun, Hong-Mei; Shen, Qi [Organic Letters, 2017, vol. 19, # 5, p. 1132 - 1135]
  • 64
  • [ 100-41-4 ]
  • [ 49623-71-4 ]
  • [ 77256-62-3 ]
YieldReaction ConditionsOperation in experiment
80% With di-tert-butyl peroxide; C11H23N2(1+)*Br4Fe(1-) at 110℃; for 24h;
Reference： [1]Lu, Bing; Zhu, Fan; Sun, Hong-Mei; Shen, Qi [Organic Letters, 2017, vol. 19, # 5, p. 1132 - 1135]
  • 65
  • [ 49623-71-4 ]
  • [ 110-83-8 ]
  • cyclohex-2-enyl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With di-tert-butyl peroxide; C11H23N2(1+)*Br4Fe(1-) In ethyl acetate at 110℃; for 24h; General Procedure for the synthesis of 7a General procedure: To a reaction vessel was added 2 (13.9 mg, 0.025 mmol), 4-methoxybenzoic acid (76.1 mg, 0.5 mmol), DTBP (187 μL, 1.0 mmol), cyclohexene (1.0 mL) and ethyl acetate (0.5 mL) under air. The mixture was stirred for 24 h at 110 °C. After cooling to room temperature, ethyl acetate (10 mL) was added, and the mixture was filtered. The GC yield of the desired product was determined using GC analysis, with n-hexadecane as an internal standard. Purification of the crude mixture by column chromatography on silica gel using ethyl acetate/petrol ether (60-90 °C) as eluent gave the isolated yield of desired product.
Reference： [1]Lu, Bing; Zhu, Fan; Wang, Dan; Sun, Hongmei; Shen, Qi [Tetrahedron Letters, 2017, vol. 58, # 25, p. 2490 - 2494]
  • 66
  • [ 49623-71-4 ]
  • [ 75-31-0 ]
  • [ 77256-77-0 ]
YieldReaction ConditionsOperation in experiment
94% With propane-1,3-diyl dinitrite In 2-methyltetrahydrofuran at 90℃; for 0.333333h; Flow reactor;
Reference： [1]Audubert, Clément; Lebel, Hélène [Organic Letters, 2017, vol. 19, # 16, p. 4407 - 4410]
  • 67
  • [ 49623-71-4 ]
  • [ 74-89-5 ]
  • [ 57198-98-8 ]
YieldReaction ConditionsOperation in experiment
81% With propane-1,3-diyl dinitrite In tetrahydrofuran at 90℃; for 0.333333h; Flow reactor;
Reference： [1]Audubert, Clément; Lebel, Hélène [Organic Letters, 2017, vol. 19, # 16, p. 4407 - 4410]
  • 68
  • [ 5162-44-7 ]
  • [ 49623-71-4 ]
  • but-3-en-1-yl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With tetra(n-butyl)ammonium hydrogensulfate; sodium hydroxide In chloroform; water at 20℃;
81% With tetra(n-butyl)ammonium hydrogensulfate; sodium hydroxide In chloroform; water at 20℃; for 16h;
Reference： [1]Linne, Yannick; Schönwald, Axel; Weißbach, Sebastian; Kalesse, Markus [Chemistry - A European Journal, 2020, vol. 26, # 36, p. 7998 - 8002]
[2]Casoni, Giorgia; Kucukdisli, Murat; Fordham, James M.; Burns, Matthew; Myers, Eddie L.; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2017, vol. 139, # 34, p. 11877 - 11886]
  • 69
  • [ 5978-08-5 ]
  • [ 49623-71-4 ]
  • 3-(2-methyl-1,3-dioxolan-2-yl)propyl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With caesium carbonate In acetonitrile at 82℃; for 24h;
Reference： [1]Casoni, Giorgia; Kucukdisli, Murat; Fordham, James M.; Burns, Matthew; Myers, Eddie L.; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2017, vol. 139, # 34, p. 11877 - 11886]
  • 70
  • [ 75-84-3 ]
  • [ 49623-71-4 ]
  • neopentyl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 16h; Inert atmosphere;
93% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃;
Reference： [1]Mykura, Rory C.; Veth, Simon; Varela, Ana; Dewis, Lydia; Farndon, Joshua J.; Myers, Eddie L.; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2018, vol. 140, # 44, p. 14677 - 14686]
[2]Casoni, Giorgia; Kucukdisli, Murat; Fordham, James M.; Burns, Matthew; Myers, Eddie L.; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2017, vol. 139, # 34, p. 11877 - 11886]
  • 71
  • [ 49623-71-4 ]
  • [ 105859-45-8 ]
  • (S)-3-((tert-butyldimethylsilyl)oxy)-2-methylpropyl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 16h; Inert atmosphere;
Reference： [1]García-Ruiz, Cristina; Chen, Jack L.-Y.; Sandford, Christopher; Feeney, Kathryn; Lorenzo, Paula; Berionni, Guillaume; Mayr, Herbert; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2017, vol. 139, # 43, p. 15324 - 15327]
  • 72
  • 1-chloromenth-2-ene [ No CAS ]
  • [ 1115265-86-5 ]
  • [ 49623-71-4 ]
  • C26H40O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In dimethyl sulfoxide at 130℃; for 9h; 5.2 Example 5 2) Isomerization rearrangement reaction: In a reaction vessel equipped with a gas dryer, a thermometer and a mechanical stirrer, dimethylsulfoxide, Compound I pheocene chloride, 2,4,6-triisopropyl Benzoic acid, sodium 2,4,6-triisopropylbenzoateWherein the molar ratio of compound I phellandrene chloride, 2,4,6-triisopropylbenzoic acid and sodium 2,4,6-triisopropylbenzoate is 1: 3: 3. After the addition, the reaction temperature was slowly raised to 130 ° C, the reaction was heated 9h. TLC test compound I phellandrene chloride consumption completely, non-cis cis is detected by chromatography product. After slowly cooling to room temperature, the reaction mixture was poured into a beaker of ice water and stirred for 10 min. The organic phase was extracted with ethyl acetate and dried over anhydrous sodium sulfate. The resulting oil was filtered and concentrated. The residue was purified by column chromatography (mobile phase ethyl acetate: petroleum ether = 0-1: 20) to give a white solid Compound II L-phellandrene 2,4,6-triisopropylbenzoate.
Reference： [1]Current Patent Assignee: FUJIAN GREEN PINE CO LTD - CN107056587, 2017, A Location in patent: Paragraph 0107; 0110
  • 73
  • [ 49623-71-4 ]
  • (R)-4-phenyl-2-butanol [ No CAS ]
  • (S)-4-phenylbutan-2-yl-2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0℃; for 4h;
Reference： [1]Gerleve, Carolin; Kischkewitz, Marvin; Studer, Armido [Angewandte Chemie - International Edition, 2018, vol. 57, # 9, p. 2441 - 2444][Angew. Chem., 2018, vol. 130, # 9, p. 2466 - 2469,4]
  • 74
  • [ 49623-71-4 ]
  • [ 95514-04-8 ]
  • C36H50O3Si [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃;
Reference： [1]Millán, Alba; Grigol Martinez, Pablo D.; Aggarwal, Varinder K. [Chemistry - A European Journal, 2018, vol. 24, # 3, p. 730 - 735]
  • 75
  • [ 49623-71-4 ]
  • [ 4729-40-2 ]
  • (1S,2R)-2-(2-oxoethyl)cyclohexyl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With (S)-2-(bis(3,5-bis(trifluoromethyl)phenyl)((methyldiphenylsilyl)oxy)methyl)pyrrolidine In chloroform at 50℃; for 48h; enantioselective reaction;
Reference： [1]Díaz, Estibaliz; Reyes, Efraim; Uria, Uxue; Carrillo, Luisa; Tejero, Tomas; Merino, Pedro; Vicario, Jose L. [Chemistry - A European Journal, 2018, vol. 24, # 35, p. 8764 - 8768]
  • 76
  • [ 49623-71-4 ]
  • C12H24O3 [ No CAS ]
  • C28H46O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 22℃; for 1h; Inert atmosphere;
Reference： [1]Lu, Zhaohong; Zhang, Xiang; Guo, Zhicong; Chen, Yu; Mu, Tong; Li, Ang [Journal of the American Chemical Society, 2018, vol. 140, # 29, p. 9211 - 9218]
  • 77
  • [ 288-32-4 ]
  • [ 49623-71-4 ]
  • [ 6147-53-1 ]
  • [Co(2,4,6-triisopropylbenzoate)2(imidazole)2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% In methanol; acetonitrile at 80℃; for 0.25h; Synthesis of 4 Purple needles of 4 are obtained from Co(OAc)2·4H2O (0.25 mmol,0.062 g), imH (0.5 mmol, 0.034 g) and tipbaH (0.5 mmol, 0.124 g) in amixture of methanol and CH3CN after 10 days by slow evaporation.Yield: 0.3 g (∼87% based on Co). M.p.: 208-210 °C. Elemental Anal.Calcd. for C38H54CoN4O4 (%): C, 66.17; H, 7.89; N, 8.12. Found: C,66.01; H, 8.14; N, 7.51. FT-IR data (KBr, cm-1): 3138(m), 3072(w),2967(s), 2875(s), 1624(s), 1466(m), 1361(s), 1321(s), 1084(s), 959(w),867(w).
Reference： [1]Rajakannu, Palanisamy; Kaleeswaran, Dhananjayan; Banerjee, Subarna; Butcher, Ray J.; Murugavel, Ramaswamy [Inorganica Chimica Acta, 2019, vol. 486, p. 283 - 293]
  • 78
  • [ 108-75-8 ]
  • [ 49623-71-4 ]
  • [ 6046-93-1 ]
  • [Cu(2,4,6-triisopropylbenzoate)2(2,4,6-collidine)2] [ No CAS ]
YieldReaction ConditionsOperation in experiment
Ca. 87% In methanol; acetonitrile; at 100℃; for 0.25h; Blue colored plate-like single crystals of 2 are obtained from Cu(OAc)2·H2O (0.25 mmol, 0.050 g), <strong>[108-75-8]2,4,6-collidin</strong>e (1 mmol, 0.121 g) andtipbaH (0.5 mmol, 0.124 g) in a mixture of methanol, CH3CN andDMSO after 2 weeks by slow evaporation. Yield: 0.18 g (?87% basedon Cu). M.p.: 210 C. Elemental Anal. Calcd. for C48H68CuN2O4 (%): C,70.01; H, 8.56; N, 3.50. Found: C, 70.94; H, 8.74; N, 3.08. FT-IR data(KBr, cm-1): 2966(s), 2931(s), 2870(s), 1632(s), 1602(s), 1479(s),1373(s), 1159(br), 1108(br), 1052(s), 853(s), 823(s), 644(s).
Reference： [1]Inorganica Chimica Acta,2019,vol. 486,p. 283 - 293
  • 79
  • [ 71-23-8 ]
  • [ 49623-71-4 ]
  • [ 77256-39-4 ]
YieldReaction ConditionsOperation in experiment
98% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 16h; Inert atmosphere;
Reference： [1]Mykura, Rory C.; Veth, Simon; Varela, Ana; Dewis, Lydia; Farndon, Joshua J.; Myers, Eddie L.; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2018, vol. 140, # 44, p. 14677 - 14686]
  • 80
  • [ 5406-18-8 ]
  • [ 49623-71-4 ]
  • [ 1338073-32-7 ]
YieldReaction ConditionsOperation in experiment
93% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; Inert atmosphere;
60% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 16h; Inert atmosphere;
Reference： [1]Linne, Yannick; Schönwald, Axel; Weißbach, Sebastian; Kalesse, Markus [Chemistry - A European Journal, 2020, vol. 26, # 36, p. 7998 - 8002]
[2]Mykura, Rory C.; Veth, Simon; Varela, Ana; Dewis, Lydia; Farndon, Joshua J.; Myers, Eddie L.; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2018, vol. 140, # 44, p. 14677 - 14686]
  • 81
  • [ 1057671-47-2 ]
  • [ 49623-71-4 ]
  • 3-(3,5-bis(trifluoromethyl)phenyl)propyl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 16h; Inert atmosphere;
Reference： [1]Mykura, Rory C.; Veth, Simon; Varela, Ana; Dewis, Lydia; Farndon, Joshua J.; Myers, Eddie L.; Aggarwal, Varinder K. [Journal of the American Chemical Society, 2018, vol. 140, # 44, p. 14677 - 14686]
  • 82
  • ((11bS)-(+)-4,4-dibutyl-4,5-dihydro-2,6-bis(3,4,5-triflourophenyl)-3H-dinaphth[2,1-c:1’,2’-e]azepinium bromide) [ No CAS ]
  • [ 49623-71-4 ]
  • C42H36F6N(1+)*C16H23O2(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With silver carbonate In methanol at 20℃; for 12h;
Reference： [1]Kang, Qi-Kai; Selvakumar, Sermadurai; Maruoka, Keiji [Organic Letters, 2019, vol. 21, # 7, p. 2294 - 2297]
  • 83
  • [ 49623-71-4 ]
  • [ 75-05-8 ]
  • cyanomethyl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With di-tert-butyl peroxide; C11H23N2(1+)*Br4Fe(1-) at 110℃; for 24h; General procedure for the tsynthesis of cyanomethyl esters (3a-ai) General procedure: To a reaction vessel was added [HSItBu][FeBr4] (11.2 mg, 0.02 mmol), aromatic carboxylic acid (0.2 mmol), DTBP (92 μL, 0.5 mmol), and alkylnitrile (4-24 mL) under air. The mixture was stirred for 24 h at 110 °C. After cooling to room temperature, ethyl acetate (10 mL) was added and the mixture was filtered. The GC yield of the desired product was determined by GC analysis using n-hexadecane as an internal standard. Purification of the crude mixture by column chromatography on silica gel using ethyl acetate/petrol ether (60-90 °C) as the eluent afforded the desired product.
Reference： [1]Wang, Dan; Lu, Bing; Song, Yan-Ling; Sun, Hong-Mei; Shen, Qi [Tetrahedron Letters, 2019, vol. 60, # 34]
  • 84
  • [ 16939-57-4 ]
  • [ 49623-71-4 ]
  • C14H19NO6 [ No CAS ]
  • C30H41NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With copper diacetate In 1,2-dichloro-ethane at 60℃; chemoselective reaction;
Reference： [1]Hemric, Brett N.; Chen, Andy W.; Wang, Qiu [ACS Catalysis, 2019, vol. 9, # 11, p. 10070 - 10076]
  • 85
  • [ 3637-61-4 ]
  • [ 49623-71-4 ]
  • cyclopentylmethyl 2,4,6-triisopropylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 4.5h;
Reference： [1]Delany, Pascal K.; Hodgson, David M. [Organic Letters, 2019, vol. 21, # 24, p. 9981 - 9984]
  • 86
  • [ 49623-71-4 ]
  • (R)-8-methoxychroman-4-ol [ No CAS ]
  • (–)-(S)-8-methoxy-4-[(2,4,6-triisopropylphenyl)carbonyloxy]chroman [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 21h; Inert atmosphere; Sealed tube;
Reference： [1]Tanpure, Subhash D.; El-Mansy, Mohamed F.; Blakemore, Paul R. [Organic Letters, 2020, vol. 22, # 8, p. 2999 - 3003]
  • 87
  • [ 49623-71-4 ]
  • [ 100-49-2 ]
  • C23H36O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; Inert atmosphere;
Reference： [1]Linne, Yannick; Schönwald, Axel; Weißbach, Sebastian; Kalesse, Markus [Chemistry - A European Journal, 2020, vol. 26, # 36, p. 7998 - 8002]
  • 88
  • (S)-2-methyl-1-pentanol [ No CAS ]
  • [ 49623-71-4 ]
  • C22H36O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; Inert atmosphere;
Reference： [1]Linne, Yannick; Schönwald, Axel; Weißbach, Sebastian; Kalesse, Markus [Chemistry - A European Journal, 2020, vol. 26, # 36, p. 7998 - 8002]

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