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Chemical Structure| 5437-38-7
Chemical Structure| 5437-38-7
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Product Details of [ 5437-38-7 ]

CAS No. :5437-38-7 MDL No. :MFCD00007180
Formula : C8H7NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :DGDAVTPQCQXLGU-UHFFFAOYSA-N
M.W : 181.15 Pubchem ID :21575
Synonyms :

Calculated chemistry of [ 5437-38-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.19
TPSA : 83.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.82
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.6
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : -0.47
Consensus Log Po/w : 0.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.16 mg/ml ; 0.00641 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.191 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.54
Solubility : 5.24 mg/ml ; 0.0289 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 5437-38-7 ]

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 [ 5437-38-7 ]

* 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 [ 5437-38-7 ]
  • Downstream synthetic route of [ 5437-38-7 ]

[ 5437-38-7 ] Synthesis Path-Upstream   1~42

  • 1
  • [ 5437-38-7 ]
  • [ 1670-83-3 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1986, vol. 22, # 1, p. 36 - 37[2] Khimiya Geterotsiklicheskikh Soedinenii, 1986, vol. 22, # 1, p. 44 - 45
  • 2
  • [ 5437-38-7 ]
  • [ 19181-54-5 ]
Reference: [1] Chemische Berichte, 1905, vol. 38, p. 3555
  • 3
  • [ 5437-38-7 ]
  • [ 57772-50-6 ]
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 19, p. 9046 - 9074
  • 4
  • [ 99-04-7 ]
  • [ 3113-72-2 ]
  • [ 3113-71-1 ]
  • [ 5437-38-7 ]
Reference: [1] Journal of the Chinese Chemical Society, 2014, vol. 61, # 12, p. 1307 - 1312
[2] Tetrahedron Letters, 2006, vol. 47, # 49, p. 8651 - 8652
[3] Tetrahedron Letters, 2008, vol. 49, # 28, p. 4449 - 4451
[4] Tetrahedron Letters, 2011, vol. 52, # 13, p. 1452 - 1455
  • 5
  • [ 99-04-7 ]
  • [ 3113-72-2 ]
  • [ 5437-38-7 ]
Reference: [1] Journal of the Chinese Chemical Society, 2014, vol. 61, # 12, p. 1307 - 1312
[2] Chemische Berichte, 1905, vol. 38, p. 3555
[3] Chemische Berichte, 1909, vol. 42, p. 433
[4] Recueil des Travaux Chimiques des Pays-Bas, 1901, vol. 20, p. 169
[5] Gazzetta Chimica Italiana, 1935, vol. 65, p. 840,842
  • 6
  • [ 99-04-7 ]
  • [ 3113-72-2 ]
  • [ 3113-71-1 ]
  • [ 5437-38-7 ]
  • [ 3478-09-9 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 28, p. 4449 - 4451
  • 7
  • [ 99-04-7 ]
  • [ 5437-38-7 ]
YieldReaction ConditionsOperation in experiment
50% at -10℃; for 1 h; Inert atmosphere 2-Toluic acid (1g, 7.35mmol) was added slowly with stirring to fuming nitric acid (4mL) in −10°C, then the mixture was stirred at this temperature for 1h. TLC analysis of the reaction (n-hexane/EtOH) confirmed the formation of a new compound. After the reaction was judged to be completed, the mixture was filtered and precipitated solid was washed with cold water. Compound 4 (0.66g, 50percent) was obtained after drying, mp 217–219°C (lit. 217–219°C);5a δH (300MHz, acetone-d6) 2.33 (3H, s, Me), 7.60 (1H, t, J 7.7Hz, Ph), 7.70 (1H, d, J 7.6Hz, Ph), 7.94 (1H, d, J 7.6Hz, Ph), 10.15 (1H, br s, CO2H); δC (75MHz, DMSO-d6) 16.7, 124.1, 129.0, 130.3, 131.0, 136.1, 150.5, 165.1.
Reference: [1] Tetrahedron, 2013, vol. 69, # 32, p. 6679 - 6686
[2] Bulletin of the Chemical Society of Japan, 1987, vol. 60, # 10, p. 3659 - 3662
[3] Journal of Organic Chemistry, 2003, vol. 68, # 23, p. 8918 - 8931
[4] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982, # 8, p. 1637 - 1648
[5] Chemische Berichte, 1881, vol. 14, p. 2356
[6] Zeitschrift fuer Chemie, 1869, p. 105
[7] American Chemical Journal, 1910, vol. 44, p. 122,508[8] American Chemical Journal, 1911, vol. 45, p. 445
[9] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1973, p. 2940 - 2948
[10] Helvetica Chimica Acta, 1976, vol. 59, p. 379 - 387
[11] Patent: CN106496038, 2017, A,
[12] Patent: CN106496038, 2017, A,
[13] Patent: CN108129322, 2018, A, . Location in patent: Paragraph 0043; 0045; 0047; 0049; 0051; 0053; 0058-0059
  • 8
  • [ 5471-82-9 ]
  • [ 5437-38-7 ]
YieldReaction ConditionsOperation in experiment
80.96% With sodium hydroxide In methanol at 20℃; To a 250 mL single-necked flask was added 19.5 g of methyl 3-methyl-2-nitrobenzoate,Methanol 50mL, dissolved by adding 10.1percent sodium hydroxide 50mL,Room temperature reaction 4.0 ~ 6.0h, concentrated to remove methanol,Plus dilute hydrochloric acid to adjust the pH of 2 to 3,Filter, dry,To give 14.65 g of a white solid, yield 80.96percent, purity 98.35percent.
Reference: [1] Patent: CN106496038, 2017, A, . Location in patent: Paragraph 0025; 0027
  • 9
  • [ 99-04-7 ]
  • [ 3113-72-2 ]
  • [ 3113-71-1 ]
  • [ 5437-38-7 ]
Reference: [1] Journal of the Chinese Chemical Society, 2014, vol. 61, # 12, p. 1307 - 1312
[2] Tetrahedron Letters, 2006, vol. 47, # 49, p. 8651 - 8652
[3] Tetrahedron Letters, 2008, vol. 49, # 28, p. 4449 - 4451
[4] Tetrahedron Letters, 2011, vol. 52, # 13, p. 1452 - 1455
  • 10
  • [ 81-20-9 ]
  • [ 5437-38-7 ]
  • [ 21161-11-5 ]
Reference: [1] Patent: WO2015/184229, 2015, A1, . Location in patent: Page/Page column 40; 41; 42
  • 11
  • [ 99-04-7 ]
  • [ 3113-72-2 ]
  • [ 5437-38-7 ]
Reference: [1] Journal of the Chinese Chemical Society, 2014, vol. 61, # 12, p. 1307 - 1312
[2] Chemische Berichte, 1905, vol. 38, p. 3555
[3] Chemische Berichte, 1909, vol. 42, p. 433
[4] Recueil des Travaux Chimiques des Pays-Bas, 1901, vol. 20, p. 169
[5] Gazzetta Chimica Italiana, 1935, vol. 65, p. 840,842
  • 12
  • [ 99-04-7 ]
  • [ 3113-72-2 ]
  • [ 3113-71-1 ]
  • [ 5437-38-7 ]
  • [ 3478-09-9 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 28, p. 4449 - 4451
  • 13
  • [ 99-36-5 ]
  • [ 5437-38-7 ]
Reference: [1] Patent: CN106496038, 2017, A,
  • 14
  • [ 50424-93-6 ]
  • [ 4389-45-1 ]
  • [ 5437-38-7 ]
  • [ 78876-98-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982, # 8, p. 1701 - 1714
  • 15
  • [ 99-04-7 ]
  • [ 3113-71-1 ]
  • [ 5437-38-7 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 4413
[2] Chemische Berichte, 1909, vol. 42, p. 433
  • 16
  • [ 620-22-4 ]
  • [ 5437-38-7 ]
Reference: [1] Chemische Berichte, 1905, vol. 38, p. 3555
  • 17
  • [ 81-20-9 ]
  • [ 5437-38-7 ]
  • [ 603-02-1 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 73
  • 18
  • [ 100-25-4 ]
  • [ 58833-57-1 ]
  • [ 5437-38-7 ]
  • [ 100-25-4 ]
Reference: [1] Journal of Physical Chemistry, 1986, vol. 90, # 19, p. 4648 - 4650
  • 19
  • [ 100-19-6 ]
  • [ 58833-57-1 ]
  • [ 5437-38-7 ]
  • [ 100-19-6 ]
Reference: [1] Journal of Physical Chemistry, 1986, vol. 90, # 19, p. 4648 - 4650
  • 20
  • [ 7697-37-2 ]
  • [ 99-04-7 ]
  • [ 5437-38-7 ]
Reference: [1] Chemische Berichte, 1881, vol. 14, p. 2356
[2] Zeitschrift fuer Chemie, 1869, p. 105
  • 21
  • [ 623-11-0 ]
  • [ 833454-20-9 ]
  • [ 5437-38-7 ]
Reference: [1] Journal of the Chemical Society, 1951, p. 2067,2070
  • 22
  • [ 81-20-9 ]
  • [ 5437-38-7 ]
  • [ 21161-11-5 ]
Reference: [1] Patent: WO2015/184229, 2015, A1, . Location in patent: Page/Page column 40; 41; 42
  • 23
  • [ 5437-38-7 ]
  • [ 21161-11-5 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 73
[2] Journal of the Chemical Society, 1920, vol. 117, p. 775
  • 24
  • [ 5437-38-7 ]
  • [ 22223-49-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1907, vol. <4> 1, p. 216[2] Bulletin de la Societe Chimique de France, 1911, vol. <4> 9, p. 602,657
[3] Chemische Berichte, 1907, vol. 40, p. 4413
[4] Tetrahedron, 2013, vol. 69, # 32, p. 6679 - 6686
[5] Asian Journal of Chemistry, 2014, vol. 26, # 7, p. 1921 - 1930
  • 25
  • [ 5437-38-7 ]
  • [ 88301-98-8 ]
Reference: [1] Chem.Abstr., 1974, vol. 81, # 151817,
  • 26
  • [ 5437-38-7 ]
  • [ 601-87-6 ]
Reference: [1] Journal of Organic Chemistry, 1976, vol. 41, # 21, p. 3356 - 3359
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 367 - 369
[3] Helvetica Chimica Acta, 1976, vol. 59, p. 379 - 387
[4] Patent: US4329518, 1982, A,
[5] Patent: US4402973, 1983, A,
[6] Patent: WO2015/92713, 2015, A1,
[7] Patent: WO2016/203400, 2016, A1,
[8] Patent: WO2016/202253, 2016, A1,
[9] Patent: WO2018/109648, 2018, A1,
  • 27
  • [ 5437-38-7 ]
  • [ 52414-97-8 ]
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 7, p. 2794 - 2803
  • 28
  • [ 5437-38-7 ]
  • [ 108078-14-4 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 23, p. 8918 - 8931
[2] Bulletin of the Chemical Society of Japan, 1987, vol. 60, # 10, p. 3659 - 3662
[3] Journal of Organic Chemistry, 2011, vol. 76, # 23, p. 9593 - 9601
  • 29
  • [ 5437-38-7 ]
  • [ 41252-97-5 ]
YieldReaction ConditionsOperation in experiment
43% With copper(I) oxide; potassium phosphate; bismuth (III) nitrate pentahydrate; palladium(II) trifluoroacetate; oxygen; sodium iodide In dimethyl sulfoxide at 170℃; for 20 h; Schlenk technique In a Schlenk reaction tube equipped with a magnetic stirrer, 6.7 mg of palladium trifluoroacetate, 28.6 mg of cuprous oxide, and phosphorus were added.Potassium 6.4mg,3-methyl-2-nitrobenzoic acid, 36.2 mg,Sodium Iodide 36mg, Lanthanum nitrate pentahydrate 194mg and 2mLDimethyl sulfoxide.The reaction was heated at 170°C for 20 hours in the presence of oxygen.After the reaction is completed, distilled water is added to quench the reaction.Ethyl acetate was extracted 3 times for 10 mL each time, and the combined organic phases were concentrated to give 4-iodo-1-methyl-2-nitrobenzene.22.6 mg, yield 43percent.
Reference: [1] Patent: CN107513020, 2017, A, . Location in patent: Paragraph 0096-0097
  • 30
  • [ 67-56-1 ]
  • [ 5437-38-7 ]
  • [ 5471-82-9 ]
YieldReaction ConditionsOperation in experiment
99% at 0 - 20℃; for 10 h; Inert atmosphere Method 1: H2SO4/CH3OH: Concentrated sulfuric acid (1mL) was added to a solution of 2-nitro-3-toluicacid (1g, 5.49mmol) in methanol (4mL) and the reaction mixture was stirred and heated to reflux for 5h. After completion of the reaction (was determined by TLC analysis), the crystalline product was filtered and washed with cold water and dried (0.95g, 89percent). (0020) Method 2: CH3OH/SOCl2: 2-Nitro-3-toluicacid (1g, 5.49mmol) was placed in a round bottom flask (25mL) containing methanol (4mL). The reaction solution was cooled to 0°C and thionyl chloride (1mL, 13.83mmol) was added to the reaction flask. The solution was allowed to warm slowly to rt and was stirred for 10h. After completion of the reaction (was determined by TLC analysis), aqueous sodium hydrogen carbonate (5mL, 5percent) was added and the crystalline product was collected and washed with cold water and then dried. The product 5 was afforded as a white solid (1.05g, 99percent); mp 73–74°C (lit.14b 72–73°C); δH (300MHz, CDCl3) 2.35 (3H, s, Me), 3.88 (3H, s, CO2Me), 7.63 (1H, t, J 7.7Hz, Ph), 7.73 (1H, d, J 7.6Hz, Ph), 7.90 (1H, d, J 7.6Hz, Ph); δC (75MHz, CDCl3) 16.8, 53.5, 122.9, 129.0, 130.7, 131.2, 136.6, 150.2, 164.3.
85% at 0℃; for 20 h; Heating / reflux Example 14; 2-Methyl-4-{1-methyl-1-[2-(4-trifluoromethylphenyl)-2H-indazol-7- yll ethylsulfanyl} phenoxyacetic Acid; Step A; Methyl 3-Methyl-2-nitrobenzoate; Add acetyl chloride (20 mL) dropwise to a suspension of commercially available 3-methyl-2-nitro-benzoic acid (13.45 g, 74.25 mmol) in methanol (200 mL) at 0°C, heat to reflux and stir for 20 h. Remove the solvents under reduced pressure and dissolve the residue in ethyl acetate (800 mL). Wash with saturated aqueous NaHC03 solution (200 mL) and brine (150 mL), dry over Na2S04 and remove the solvents under reduced pressure to provide methyl 3-methyl-2-nitrobenzoate as a white solid (12.35 g, 85percent) :'H NMR (CDC13) 8 2.36 (s, 3H), 3.89 (s, 3H), 7.40-7. 51 (m, 2H), 7.84 (m, 1H).
82.2% at 58℃; Niraparib The synthesis of intermediate 1 is carried out in two steps, the first step (esterification reaction):The ratio of 3-methyl-2-nitrobenzoic acid and methanol to n (3-methyl-2-nitrobenzoic acid): n (methanol) = 1:Take it182g 3-methyl-2-nitrobenzoic acid,160.2 g of methanol was placed in a flask with a reflux device,Slow heating,After 3-methyl-2-nitrobenzoic acid was completely dissolved in methanol,Add 6mL of concentrated sulfuric acid,The temperature was raised to 58 ° C to carry out the reaction,The product was 3-methyl-2-nitro-methyl formate (Niraparib intermediate 1) and water.The resulting Niraparib intermediate 1 is subjected to the second step (refined extraction):After the esterification reaction is completed,After the temperature of the reaction solution was lowered to room temperature,The pH of the solution was adjusted to neutral with sodium bicarbonate,Separating the oil phase layer in the extraction bottle,With 0.1kg / L sodium bicarbonate solution repeatedly washed to neutral,Dried over anhydrous sodium sulfate to give Intermediate 1 as Niraparib 160.04g, yield 82.2percent.
Reference: [1] Tetrahedron, 2013, vol. 69, # 32, p. 6679 - 6686
[2] Tetrahedron, 2004, vol. 60, # 10, p. 2235 - 2246
[3] Patent: WO2005/66136, 2005, A1, . Location in patent: Page/Page column 87-88
[4] Patent: CN106467513, 2017, A, . Location in patent: Paragraph 0009; 0036; 0037; 0038; 0039
[5] Chemische Berichte, 1907, vol. 40, p. 4413
[6] Chemical and Pharmaceutical Bulletin, 1995, vol. 43, # 10, p. 1692 - 1695
[7] Patent: WO2009/87381, 2009, A1, . Location in patent: Page/Page column 35
[8] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 15, p. 4416 - 4420
[9] Journal of Medicinal Chemistry, 2009, vol. 52, # 22, p. 7170 - 7185
[10] Patent: WO2007/113596, 2007, A1, . Location in patent: Page/Page column 77
  • 31
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  • [ 5471-82-9 ]
Reference: [1] Patent: US5157119, 1992, A,
  • 32
  • [ 5437-38-7 ]
  • [ 77-78-1 ]
  • [ 5471-82-9 ]
Reference: [1] Asian Journal of Chemistry, 2014, vol. 26, # 7, p. 1921 - 1930
  • 33
  • [ 5437-38-7 ]
  • [ 18107-18-1 ]
  • [ 5471-82-9 ]
Reference: [1] Patent: US2005/222141, 2005, A1, . Location in patent: Page/Page column 30
  • 34
  • [ 186581-53-3 ]
  • [ 5437-38-7 ]
  • [ 5471-82-9 ]
Reference: [1] Journal of the Chemical Society, 1951, p. 2067,2070
[2] Patent: US5466704, 1995, A,
  • 35
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  • [ 5471-82-9 ]
Reference: [1] Patent: US5273975, 1993, A,
  • 36
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  • [ 1885-32-1 ]
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 1, p. 135 - 144
  • 37
  • [ 5437-38-7 ]
  • [ 39622-79-2 ]
Reference: [1] Journal of the Chemical Society, 1920, vol. 117, p. 775
  • 38
  • [ 5437-38-7 ]
  • [ 500024-27-1 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 4413
  • 39
  • [ 5437-38-7 ]
  • [ 206548-13-2 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 16, p. 5921 - 5929
[2] Patent: US2015/307477, 2015, A1,
[3] Patent: JP6121658, 2017, B2,
  • 40
  • [ 5437-38-7 ]
  • [ 93247-78-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1995, vol. 43, # 10, p. 1692 - 1695
  • 41
  • [ 5437-38-7 ]
  • [ 132874-06-7 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 10, p. 2235 - 2246
[2] Patent: WO2007/113596, 2007, A1,
  • 42
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  • [ 138229-59-1 ]
Reference: [1] Patent: CN106467513, 2017, A,
[2] Patent: WO2007/113596, 2007, A1,
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