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Chemical Structure| 7099-88-9
Chemical Structure| 7099-88-9
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Product Details of [ 7099-88-9 ]

CAS No. :7099-88-9 MDL No. :MFCD02656397
Formula : C8H5ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RSAXVDMWQCQTDT-UHFFFAOYSA-N
M.W : 184.58 Pubchem ID :145998
Synonyms :

Calculated chemistry of [ 7099-88-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.42
TPSA : 54.37 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.644 mg/ml ; 0.00349 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.346 mg/ml ; 0.00188 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.851 mg/ml ; 0.00461 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 7099-88-9 ]

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 [ 7099-88-9 ]

* 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 [ 7099-88-9 ]
  • Downstream synthetic route of [ 7099-88-9 ]

[ 7099-88-9 ] Synthesis Path-Upstream   1~34

  • 1
  • [ 7099-88-9 ]
  • [ 65-85-0 ]
  • [ 85-56-3 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 12, p. 2930 - 2933
  • 2
  • [ 64-17-5 ]
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  • [ 34966-48-8 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1964, vol. 29, p. 97 - 120
  • 3
  • [ 7099-88-9 ]
  • [ 34966-48-8 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1959, p. 850,852
  • 4
  • [ 622-98-0 ]
  • [ 141-78-6 ]
  • [ 34966-48-8 ]
  • [ 7099-88-9 ]
  • [ 536-38-9 ]
Reference: [1] Synlett, 2011, # 10, p. 1381 - 1384
  • 5
  • [ 7099-88-9 ]
  • [ 6212-33-5 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 1, p. 245 - 252
  • 6
  • [ 34966-48-8 ]
  • [ 7099-88-9 ]
YieldReaction ConditionsOperation in experiment
86% With water; lithium hydroxide In tetrahydrofuran; methanol at 25℃; for 3 h; Step 2:
Synthesis of 2-(4-chlorophenyl)-2-oxoacetic acid
A mixture of ethyl 2-(4-chlorophenyl)-2-oxoacetate (4.0 g, 18.9 mmol) and lithium hydroxide (1.98 g, 47.1 mmol) in THF:MeOH:H2O (76 mL, v/v/v=10:6:3) was stirred at 25° C. for 3 h.
The mixture was neutralized with conc. HCl to pH=2-3.
The formed white precipitate was collected via filtration, washed with water three times and dried under vacuum to afford the title compound (3.0 g, 86percent) as a white solid. MS (ES+) C8H5ClO3 requires: 184, 186. found: 185, 187 [M+H]+.
Reference: [1] Organic Letters, 2014, vol. 16, # 13, p. 3528 - 3531
[2] Patent: US2017/22206, 2017, A1, . Location in patent: Paragraph 0176; 0177; 0178
[3] Journal of the American Chemical Society, 1995, vol. 117, # 14, p. 3999 - 4013
[4] Patent: EP1486483, 2004, A1, . Location in patent: Page 32
[5] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2013, vol. 52, # 6, p. 818 - 823
[6] Organic Letters, 2014, vol. 16, # 3, p. 776 - 779
[7] Chemical Communications, 2014, vol. 50, # 34, p. 4489 - 4491
[8] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 8, p. 1958 - 1962
[9] Advanced Synthesis and Catalysis, 2018, vol. 360, # 21, p. 4184 - 4190
  • 7
  • [ 37542-28-2 ]
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YieldReaction ConditionsOperation in experiment
21%
Stage #1: With sodium hydroxide In 1,4-dioxane at 20℃; for 2 h; Inert atmosphere
Stage #2: With hydrogenchloride; water In 1,4-dioxane
Methyl oxalyl chloride (265 g, 2.16 mol) was slowly added to a suspension of aluminium chloride (200 g, 1.5 mol) in 750 ml of chloroform at 0 °C. The reaction mixture was stirred for 1 h at 0 °C, then chlorobenzene (245 g, 2.19 mol) was slowly added at this temperature. The resulting mixture was stirred for 16 h at room temperature, then poured on water and diluted with dichloromethane. The phases were separated, the organic layer was washed with water, dried over sodium sulfate and evaporated. The remainder was purified by chromatography on silica gel, using ethyl acetate/heptane 1:9 as eluent, delivering methyl 4-chloro-phenylglyoxylate (99 g, 0.5 mol). This intermediate was dissolved in 800 ml of dioxane and 800 ml of 1 N sodium hydroxide were added. The mixture was stirred for 2 h at room temperature, then acidified to pH 1 with 2 N hydrochloric acid and extracted with ethyl acetate. The organic layer was washed with brine, dried over sodium sulfate and evaporated to deliver 4-chloro-phenylglyoxylic acid (14, 86 g, 0.47 mol 21percent). 1H NMR (CDCl3): δ = 7.53 (d, 2H), 8.10 (br s, 1H), 8.32 (d, 2H). MS (ESI): m/z = 186 (M+1), 165 (M-OH).
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 9, p. 2803 - 2810
[2] Journal of Organic Chemistry, 2007, vol. 72, # 22, p. 8175 - 8185
[3] Patent: EP1541557, 2005, A1, . Location in patent: Page/Page column 47-48
[4] Chemical Communications, 2014, vol. 50, # 100, p. 15987 - 15990
  • 8
  • [ 1073-67-2 ]
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YieldReaction ConditionsOperation in experiment
60% With potassium permanganate; sodium hydroxide In water at 70℃; for 0.5 h; General procedure: The aryl styrene 0.2mol, 0.4mol sodium hydroxide, water 80mL added to 500mL round bottom flask, heated to 70 ° C, potassium permanganate 0.5mol within 0.5h added in batches after 10min and then reused Ethanol 50mL will notThe reaction of potassium permanganate destruction, the reaction solution was suction filtered, the filtrate was retained, most of the water was distilled off under reduced pressure, the concentrated filtrate was acidified with concentrated hydrochloric acid, and then extracted with dichloromethane to remove the solvent, cooled to give a light The yellow solid was recrystallized from ethanol to give 2-aryl-2-oxoacetic acid.According to General Method 1, 2-(4-chlorophenyl)-2-oxoacetic acid was obtained as a white powder with a yield of 60.0percent.
Reference: [1] Archives of Pharmacal Research, 2010, vol. 33, # 10, p. 1641 - 1649
[2] Patent: CN105949220, 2016, A, . Location in patent: Paragraph 0115; 0116
  • 9
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Reference: [1] Synthetic Communications, 2008, vol. 38, # 24, p. 4434 - 4444
[2] Organic Letters, 2018, vol. 20, # 9, p. 2711 - 2715
[3] Angewandte Chemie - International Edition, 2014, vol. 53, # 2, p. 502 - 506[4] Angew. Chem., 2014, vol. 126, # 2, p. 512 - 516,5
[5] Journal of Organic Chemistry, 2018, vol. 83, # 3, p. 1422 - 1430
[6] Advanced Synthesis and Catalysis, 2017, vol. 359, # 20, p. 3665 - 3673
[7] Journal of Medicinal Chemistry, 1981, vol. 24, # 4, p. 399 - 404
[8] Recueil des Travaux Chimiques des Pays-Bas, 1911, vol. 30, p. 142
[9] Journal of the American Chemical Society, 2010, vol. 132, # 34, p. 11898 - 11899
[10] Organic Letters, 2012, vol. 14, # 17, p. 4358 - 4361
[11] Chemical Communications, 2013, vol. 49, # 9, p. 925 - 927
[12] Chemical Communications, 2013, vol. 49, # 16, p. 1654 - 1656
[13] Chemical Communications, 2013, vol. 49, # 15, p. 1560 - 1562
[14] Chemistry - A European Journal, 2014, vol. 20, # 24, p. 7241 - 7244
[15] Chemical Communications, 2015, vol. 51, # 21, p. 4372 - 4375
[16] Advanced Synthesis and Catalysis, 2013, vol. 355, # 4, p. 667 - 672
[17] Chemical Communications, 2013, vol. 49, # 35, p. 3640 - 3642
[18] Chemical Communications, 2013, vol. 49, # 23, p. 2368 - 2370
[19] Advanced Synthesis and Catalysis, 2013, vol. 355, # 8, p. 1517 - 1522
[20] Advanced Synthesis and Catalysis, 2018, vol. 360, # 17, p. 3345 - 3355
[21] Chemical Communications, 2015, vol. 51, # 52, p. 10524 - 10527
[22] Advanced Synthesis and Catalysis, 2015, vol. 357, # 11, p. 2437 - 2441
[23] Synlett, 2015, vol. 26, # 17, p. 2442 - 2446
[24] Heterocycles, 2016, vol. 92, # 3, p. 560 - 572
[25] Tetrahedron Letters, 2016, vol. 57, # 23, p. 2511 - 2514
[26] Organic Letters, 2016, vol. 18, # 13, p. 3114 - 3117
[27] Organic and Biomolecular Chemistry, 2016, vol. 14, # 42, p. 9970 - 9973
[28] Organic and Biomolecular Chemistry, 2017, vol. 15, # 20, p. 4320 - 4327
[29] Advanced Synthesis and Catalysis, 2017, vol. 359, # 14, p. 2390 - 2395
[30] Organic and Biomolecular Chemistry, 2017, vol. 15, # 31, p. 6592 - 6603
[31] Advanced Synthesis and Catalysis, 2017, vol. 359, # 16, p. 2729 - 2734
[32] Tetrahedron Letters, 2017, vol. 58, # 51, p. 4763 - 4765
[33] Advanced Synthesis and Catalysis, 2018, vol. 360, # 6, p. 1218 - 1231
[34] Tetrahedron, 2018, vol. 74, # 28, p. 3879 - 3887
[35] Journal of the American Chemical Society, 2018, vol. 140, # 38, p. 12290 - 12295
  • 10
  • [ 23080-23-1 ]
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YieldReaction ConditionsOperation in experiment
78% With selenium(IV) oxide In 1,4-dioxane for 2 h; Reflux General procedure: Selenium dioxide (1.5 mmol) was dissolved in dioxane (10.0 mL) and added to a 50mL RB flask. To this, diphenacyl sulfide derivative 1 (0.5 mmol) was added and the mixture refluxed for 2 h. The course of the reaction was monitored by TLC. After completion, the reaction mixture was filtered and the solvent was removed under vacuum. The crude product was purified by column chromatography using petroleum ether and ethyl acetate mixture (90:10) as the eluent to get 3/5/6.
Reference: [1] Journal of Sulfur Chemistry, 2014, vol. 35, # 1, p. 24 - 30
  • 11
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Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 1, p. 211 - 213
  • 12
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Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 6, p. 959 - 961
  • 13
  • [ 124-38-9 ]
  • [ 104-88-1 ]
  • [ 7099-88-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 38, p. 12318 - 12322[2] Angew. Chem., 2018, vol. 130, # 38, p. 12498 - 12502,5
  • 14
  • [ 106-39-8 ]
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Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 1, p. 211 - 213
[2] Organic Letters, 2014, vol. 16, # 13, p. 3528 - 3531
[3] Chemical Communications, 2014, vol. 50, # 100, p. 15987 - 15990
  • 15
  • [ 7138-34-3 ]
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Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 18, p. 5341 - 5345
[2] Journal of the American Chemical Society, 1993, vol. 115, # 24, p. 11231 - 11236
[3] Journal of the Indian Chemical Society, 1982, vol. 59, # 5, p. 654 - 656
[4] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 2000, vol. 39, # 7, p. 728 - 733
[5] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 2000, vol. 39, # 7, p. 734 - 739
[6] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 2001, vol. 40, # 3, p. 311 - 315
[7] International Journal of Chemical Kinetics, 2002, vol. 34, # 4, p. 248 - 254
[8] Journal of the Indian Chemical Society, 2002, vol. 79, # 11, p. 871 - 875
[9] Bulletin of the Chemical Society of Japan, 2003, vol. 76, # 12, p. 2335 - 2340
[10] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 2007, vol. 46, # 3, p. 445 - 448
[11] International Journal of Chemical Kinetics, 2010, vol. 42, # 1, p. 50 - 55
  • 16
  • [ 108-90-7 ]
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Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 9, p. 2803 - 2810
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2013, vol. 52, # 6, p. 818 - 823
[3] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 8, p. 1958 - 1962
[4] Patent: US2017/22206, 2017, A1,
  • 17
  • [ 857812-44-3 ]
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Reference: [1] Journal of the American Chemical Society, 1930, vol. 52, p. 1590,1602
  • 18
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Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 22, p. 8175 - 8185
  • 19
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Reference: [1] ChemCatChem, 2016, vol. 8, # 16, p. 2630 - 2633
  • 20
  • [ 4755-77-5 ]
  • [ 108-90-7 ]
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Reference: [1] Bulletin de la Societe Chimique de France, 1959, p. 850,852
[2] Collection of Czechoslovak Chemical Communications, 1964, vol. 29, p. 97 - 120
  • 21
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  • [ 108345-17-1 ]
  • [ 74-11-3 ]
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 12, p. 2623 - 2625
[2] Journal of Organic Chemistry, 1987, vol. 52, # 12, p. 2623 - 2625
  • 22
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Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 12, p. 2623 - 2625
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Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 12, p. 2623 - 2625
  • 24
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Reference: [1] Synlett, 2008, # 6, p. 892 - 896
[2] Synlett, 2008, # 6, p. 892 - 896
  • 25
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Reference: [1] Chemische Berichte, 1947, vol. 80, p. 298,310
[2] Chemische Berichte, 1947, vol. 80, p. 298,310
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Reference: [1] Chemische Berichte, 1947, vol. 80, p. 298,310
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Reference: [1] Bulletin de la Societe Chimique de France, 1899, vol. <3> 21, p. 67
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Reference: [1] Chemische Berichte, 1989, vol. 122, p. 1187 - 1192
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Reference: [1] Chemische Berichte, 1947, vol. 80, p. 298,310
  • 30
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Reference: [1] Synlett, 2011, # 10, p. 1381 - 1384
  • 31
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Reference: [1] Journal of the American Chemical Society, 1930, vol. 52, p. 1590,1602
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Reference: [1] Chemische Berichte, 1947, vol. 80, p. 298,310
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Reference: [1] Chemische Berichte, 1947, vol. 80, p. 298,310
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Reference: [1] Chemische Berichte, 1947, vol. 80, p. 298,310
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