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[ CAS No. 790-41-0 ] {[proInfo.proName]}

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Chemical Structure| 790-41-0
Chemical Structure| 790-41-0
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Product Details of [ 790-41-0 ]

CAS No. :790-41-0 MDL No. :MFCD00054415
Formula : C14H8Cl2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MWUSAETYTBNPDG-UHFFFAOYSA-N
M.W : 295.12 Pubchem ID :69923
Synonyms :

Calculated chemistry of [ 790-41-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.65
TPSA : 43.37 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) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 3.52
Log Po/w (WLOGP) : 3.99
Log Po/w (MLOGP) : 4.58
Log Po/w (SILICOS-IT) : 4.08
Consensus Log Po/w : 3.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.09
Solubility : 0.0239 mg/ml ; 0.0000812 mol/l
Class : Moderately soluble
Log S (Ali) : -4.11
Solubility : 0.0227 mg/ml ; 0.0000768 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.78
Solubility : 0.000495 mg/ml ; 0.00000168 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 790-41-0 ]

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 [ 790-41-0 ]

* 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 [ 790-41-0 ]
  • Downstream synthetic route of [ 790-41-0 ]

[ 790-41-0 ] Synthesis Path-Upstream   1~41

  • 1
  • [ 74-11-3 ]
  • [ 790-41-0 ]
YieldReaction ConditionsOperation in experiment
99% With iodine; triethylamine; triphenylphosphine In dichloromethane at 0 - 20℃; General procedure: To a solution of iodine (0.1573 g, 0.62 mmol) in CH2Cl2 (2 mL) was added with triphenylphosphine (0.1626 g, 0.62 mmol) in one portion at 0 oC. Carboxylic acid (0.41 mmol)was subsequently added into the mixture, followed by addition of triethylamine (0.17 mL, 1.23mmol) at 0 oC. The reaction mixture was allowed to warm up to room temperature and stirred until completion of the reaction (typically within 10 min). The crude mixture was concentrated under reduced pressure and then purified by column chromatography (CC) using 5-10percent ethylacetate in hexane to give the desired anhydride product.
86% With potassium carbonate; p-toluenesulfonyl chloride In acetonitrile at 20℃; for 1 h; General procedure: TsCl (0.5 mmol, 0.10 g) was added to the mixture of carboxylic acid (1 mmol) and K2CO3 (1.5 mmol, 0.20 g) in dry CH3CN (5 mL), the reaction mixture was stirred at roomtemperature for the appropriate time (20-180 min, Table 2) until the TsCl was no longer detectable by TLC. After the completion of the reaction, CH2Cl2 or Et2O (2×10 mL) was added to the reaction mixture, stirred, filtered, and the organic layer was dried over CaCl2. The evaporation of the solvent afforded a highly pure product.
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 3, p. 325 - 328
[2] Synthesis, 1981, # 8, p. 616 - 620
[3] Tetrahedron Letters, 1986, vol. 27, # 41, p. 4937 - 4940
[4] Synthesis, 1981, # 3, p. 218 - 220
[5] Synthetic Communications, 1983, vol. 13, # 6, p. 471 - 488
[6] Synthetic Communications, 2001, vol. 31, # 3, p. 395 - 399
[7] Advanced Synthesis and Catalysis, 2016, vol. 358, # 11, p. 1725 - 1730
[8] Letters in Organic Chemistry, 2017, vol. 14, # 6, p. 431 - 439
[9] Journal of the Iranian Chemical Society, 2010, vol. 7, # 2, p. 455 - 460
[10] Archiv der Pharmazie, 2018, vol. 351, # 6,
[11] Journal of Organic Chemistry, 1994, vol. 59, # 10, p. 2913 - 2914
[12] Journal of the American Chemical Society, 1918, vol. 40, p. 427
[13] Polish Journal of Chemistry, 1978, vol. 52, p. 307 - 314
[14] Synthesis, 1982, # 4, p. 288 - 291
[15] Synthesis, 1982, # 4, p. 288 - 291
[16] Journal of Medicinal Chemistry, 2007, vol. 50, # 9, p. 2249 - 2253
[17] Synthesis, 2007, # 22, p. 3489 - 3496
[18] Chemical Papers, 2015, vol. 69, # 3, p. 479 - 485
[19] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 4, p. 891 - 902
[20] Bioorganic Chemistry, 2018, vol. 81, p. 191 - 202
[21] Medicinal Chemistry, 2018, vol. 14, # 7, p. 660 - 673
  • 2
  • [ 104-88-1 ]
  • [ 790-41-0 ]
YieldReaction ConditionsOperation in experiment
35% With tert.-butylhydroperoxide; copper dichloride In decane; acetonitrile at 80℃; for 5 h; General procedure: General procedure: The oxidative self-coupling reaction was carried out in atwo-necked round bottomed ask tted with a condenser under an airatmosphere. In a typical experiment, a mixture of aromatic aldehyde (1 mmol)and CuCl2 (13 mg, 10 mol percent) in MeCN (2 mL) was placed in the ask at roomtemperature. Then, TBHP (in decane (5-6 M), 1.5 equiv) was added to thereaction mixture slowly over a 5 min period, and the mixture was placed in anoil bath with magnetic stirring at 80 °C. After completion (TLC), the reactionmixture was cooled to room temperature and ethyl acetate (10 mL) andaqueous saturated NaHCO3 (10 mL) were added. The organic layer wascollected and dried with Na2SO4. The solvent was removed under reducedpressure. The residue was puried by column chromatography on silica gel(petroleum ether/ethyl acetate, 9:1) to afford the pure product.
Reference: [1] RSC Advances, 2018, vol. 8, # 43, p. 24203 - 24208
[2] Tetrahedron Letters, 2016, vol. 57, # 5, p. 566 - 569
[3] New Journal of Chemistry, 2017, vol. 41, # 3, p. 931 - 939
[4] Tetrahedron Letters, 2017, vol. 58, # 26, p. 2533 - 2536
  • 3
  • [ 122-01-0 ]
  • [ 790-41-0 ]
Reference: [1] Synthetic Communications, 1997, vol. 27, # 2, p. 243 - 248
[2] Synthetic Communications, 1994, vol. 24, # 22, p. 3261 - 3268
[3] Tetrahedron Letters, 2008, vol. 49, # 36, p. 5322 - 5323
[4] Journal of Organic Chemistry, 1986, vol. 51, # 17, p. 3390 - 3391
[5] Advanced Synthesis and Catalysis, 2013, vol. 355, # 16, p. 3137 - 3140
[6] Organic Syntheses, 1946, vol. 26, p. 1
[7] Tetrahedron Letters, 2013, vol. 54, # 2, p. 162 - 165
[8] Tetrahedron Letters, 2017, vol. 58, # 26, p. 2533 - 2536
  • 4
  • [ 637-87-6 ]
  • [ 201230-82-2 ]
  • [ 790-41-0 ]
Reference: [1] Chemical Communications, 2012, vol. 48, # 9, p. 1320 - 1322
  • 5
  • [ 15163-60-7 ]
  • [ 122-01-0 ]
  • [ 790-41-0 ]
Reference: [1] Synthetic Communications, 2002, vol. 32, # 1, p. 23 - 30
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1999, vol. 38, # 1, p. 1 - 3
  • 6
  • [ 15163-60-7 ]
  • [ 74-11-3 ]
  • [ 790-41-0 ]
Reference: [1] Chemical Papers, 2015, vol. 69, # 3, p. 479 - 485
  • 7
  • [ 74-11-3 ]
  • [ 790-41-0 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1985, vol. 55, # 12, p. 2393 - 2396[2] Zhurnal Obshchei Khimii, 1985, vol. 55, # 12, p. 2692 - 2696
  • 8
  • [ 1613-88-3 ]
  • [ 790-41-0 ]
  • [ 74-11-3 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 27, p. 3893 - 3894
  • 9
  • [ 450408-66-9 ]
  • [ 932-22-9 ]
  • [ 790-41-0 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 3, p. 371 - 378
  • 10
  • [ 15966-68-4 ]
  • [ 122-01-0 ]
  • [ 89779-05-5 ]
  • [ 790-41-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, # 6, p. 1729 - 1733
  • 11
  • [ 104-88-1 ]
  • [ 790-41-0 ]
  • [ 74-11-3 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2007, vol. 55, # 1, p. 156 - 158
  • 12
  • [ 84292-44-4 ]
  • [ 122-01-0 ]
  • [ 89778-92-7 ]
  • [ 790-41-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, # 6, p. 1729 - 1733
  • 13
  • [ 84292-45-5 ]
  • [ 122-01-0 ]
  • [ 89779-17-9 ]
  • [ 790-41-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, # 6, p. 1729 - 1733
  • 14
  • [ 84292-46-6 ]
  • [ 122-01-0 ]
  • [ 89778-88-1 ]
  • [ 790-41-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, # 6, p. 1729 - 1733
  • 15
  • [ 84292-47-7 ]
  • [ 122-01-0 ]
  • [ 89779-00-0 ]
  • [ 790-41-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, # 6, p. 1729 - 1733
  • 16
  • [ 77339-54-9 ]
  • [ 74-11-3 ]
  • [ 790-41-0 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1985, vol. 55, # 12, p. 2393 - 2396[2] Zhurnal Obshchei Khimii, 1985, vol. 55, # 12, p. 2692 - 2696
  • 17
  • [ 4254-20-0 ]
  • [ 790-41-0 ]
Reference: [1] Chemische Berichte, 1985, vol. 118, # 11, p. 4385 - 4403
  • 18
  • [ 99648-34-7 ]
  • [ 790-41-0 ]
Reference: [1] Chemische Berichte, 1985, vol. 118, # 11, p. 4385 - 4403
  • 19
  • [ 31143-03-0 ]
  • [ 790-41-0 ]
Reference: [1] Journal of Organic Chemistry, 1976, vol. 41, p. 2759 - 2762
[2] Journal of Organic Chemistry, 1976, vol. 41, p. 2759 - 2762
  • 20
  • [ 64-17-5 ]
  • [ 74-11-3 ]
  • [ 7335-27-5 ]
  • [ 790-41-0 ]
Reference: [1] Synthesis, 2007, # 22, p. 3489 - 3496
  • 21
  • [ 873-76-7 ]
  • [ 790-41-0 ]
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 3, p. 931 - 939
[2] Tetrahedron Letters, 2017, vol. 58, # 26, p. 2533 - 2536
  • 22
  • [ 201230-82-2 ]
  • [ 108-90-7 ]
  • [ 49619-43-4 ]
  • [ 30070-63-4 ]
  • [ 790-41-0 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1982, # 2, p. 132 - 133
  • 23
  • [ 201230-82-2 ]
  • [ 108-90-7 ]
  • [ 49619-43-4 ]
  • [ 30070-63-4 ]
  • [ 790-41-0 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1982, # 2, p. 132 - 133
  • 24
  • [ 201230-82-2 ]
  • [ 108-90-7 ]
  • [ 49619-43-4 ]
  • [ 30070-63-4 ]
  • [ 790-41-0 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1982, # 2, p. 132 - 133
  • 25
  • [ 122-01-0 ]
  • [ 74-11-3 ]
  • [ 790-41-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2002, vol. 75, # 1, p. 137 - 148
[2] New Journal of Chemistry, 2017, vol. 41, # 3, p. 931 - 939
  • 26
  • [ 99648-38-1 ]
  • [ 790-41-0 ]
Reference: [1] Chemische Berichte, 1985, vol. 118, # 11, p. 4385 - 4403
[2] Chemische Berichte, 1985, vol. 118, # 11, p. 4385 - 4403
  • 27
  • [ 59318-25-1 ]
  • [ 790-41-0 ]
Reference: [1] Journal of Organic Chemistry, 1976, vol. 41, p. 2759 - 2762
[2] Journal of Organic Chemistry, 1976, vol. 41, p. 2759 - 2762
  • 28
  • [ 6833-15-4 ]
  • [ 790-41-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1972, p. 1296 - 1304
  • 29
  • [ 108-24-7 ]
  • [ 74-11-3 ]
  • [ 790-41-0 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 4110
  • 30
  • [ 2078-12-8 ]
  • [ 25436-27-5 ]
  • [ 790-41-0 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1987, vol. 26, # 1-12, p. 407 - 411
  • 31
  • [ 541-41-3 ]
  • [ 74-11-3 ]
  • [ 7335-27-5 ]
  • [ 790-41-0 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 5, p. 560 - 565
  • 32
  • [ 61713-85-7 ]
  • [ 623-03-0 ]
  • [ 790-41-0 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 12, p. 2019 - 2022
  • 33
  • [ 188118-31-2 ]
  • [ 100-47-0 ]
  • [ 790-41-0 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 12, p. 2019 - 2022
  • 34
  • [ 16124-42-8 ]
  • [ 790-41-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1972, p. 1296 - 1304
  • 35
  • [ 674-82-8 ]
  • [ 74-11-3 ]
  • [ 790-41-0 ]
Reference: [1] Patent: US2476859, 1948, ,
  • 36
  • [ 94-17-7 ]
  • [ 554-70-1 ]
  • [ 790-41-0 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1955, vol. 591, p. 138,151
  • 37
  • [ 59318-22-8 ]
  • [ 790-41-0 ]
Reference: [1] Journal of Organic Chemistry, 1976, vol. 41, p. 2759 - 2762
  • 38
  • [ 59318-20-6 ]
  • [ 790-41-0 ]
Reference: [1] Journal of Organic Chemistry, 1976, vol. 41, p. 2759 - 2762
  • 39
  • [ 2078-12-8 ]
  • [ 15163-60-7 ]
  • [ 790-41-0 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1987, vol. 26, # 1-12, p. 407 - 411
  • 40
  • [ 2078-12-8 ]
  • [ 74-11-3 ]
  • [ 790-41-0 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1987, vol. 26, # 1-12, p. 407 - 411
  • 41
  • [ 93507-05-2 ]
  • [ 790-41-0 ]
Reference: [1] Journal of the Chemical Society, 1945, p. 666,671
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