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Chemical Structure| 118591-58-5
Chemical Structure| 118591-58-5
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Product Details of [ 118591-58-5 ]

CAS No. :118591-58-5 MDL No. :MFCD22574797
Formula : C11H16O5S Boiling Point : -
Linear Structure Formula :- InChI Key :KLDLLRZCWYKJBD-UHFFFAOYSA-N
M.W : 260.31 Pubchem ID :11253971
Synonyms :

Calculated chemistry of [ 118591-58-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.25
TPSA : 81.21 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 0.61
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 6.0 mg/ml ; 0.023 mol/l
Class : Very soluble
Log S (Ali) : -1.89
Solubility : 3.36 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.15 mg/ml ; 0.000578 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.84

Safety of [ 118591-58-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 118591-58-5 ]

* 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 [ 118591-58-5 ]
  • Downstream synthetic route of [ 118591-58-5 ]

[ 118591-58-5 ] Synthesis Path-Upstream   1~6

  • 1
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YieldReaction ConditionsOperation in experiment
47%
Stage #1: With sodium hydroxide In water at 20℃;
Stage #2: at 0℃; for 1.33333 h;
Diethyleneglycol (1.25 g, 11.8 mmol) was dissolved in water (3.5 mL) and sodium hydroxide (0.768 g, 19.2 mmol) was added. The mixture was stirred at room temperature until a clear solution was obtained. The mixture was cooled to 0°C and a solution of 4-toluene sulfonylchloride (2.27 g, 1 1.9 mmol) in tetrahydrofuran (30 mL) was dropwise added over a period of 20 minutes. After the addition was completed, the reaction mixture was stirred at 0°C for 1 hour. The reaction mixture was diluted with ethyl acetate (150 mL) and water (40 mL). The organic phase was separated, dried over Na2S04, filtered and the solvents were evaporated under reduced pressure. The residue was purified on HP-Sil SNAP cartridges using a Biotage Isolera One purification system employing an dichloromethane/methanol gradient (100/0 ->100/0) to afford the more polar title compound as a colorless oil (1.47 g, 47 percent). The less polar bis-tosyl derivative was discarded. 1H-NMR (400 MHz, CDCI3) δ = 7.80 (d, 2H), 7.35 (d, 2H), 4.22-4.18 (m, 2H), 3.72-3.66 (m, 4H), 3.55-3.51 (m, 2H), 2.45 (s, 3H)
Reference: [1] Organic Letters, 2002, vol. 4, # 14, p. 2329 - 2332
[2] Molecules, 2011, vol. 16, # 6, p. 4748 - 4763
[3] Organic Letters, 2002, vol. 4, # 14, p. 2329 - 2332
[4] Drug Design, Development and Therapy, 2018, vol. 12, p. 987 - 995
[5] Patent: WO2015/110263, 2015, A1, . Location in patent: Page/Page column 239; 240
[6] Tetrahedron Asymmetry, 2000, vol. 11, # 24, p. 4915 - 4922
  • 2
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  • [ 118591-58-5 ]
YieldReaction ConditionsOperation in experiment
99% With potassium iodide In dichloromethane for 10 h; Monoprotection of Ethyleneglycol
One of the functional OH of the diols (i.e ethylene glycols) is protected selectively before reacting with the aconitic acid. The diol is mono-protected using silver oxide and alkyl halide in quantitative yields.Preparation of Mono-Protected DiolThe diols before reacting with the dendrimer core (aconitic acid) are to the monoprotected. The diols are protected by treatment with (1.0 equivalent) freshly prepared silver oxide (1.5 equivalent) and p-toluene sulfonyl chloride (pTSCl) (1.1 equivalent) in the presence of potassium iodide (KI) (0.2 equivalent) in dichloromethane. The resulting mixture is stirred for 8-10 hours to yield mono-tosyl protected diol in 97-99percent yield.
87%
Stage #1: With sodium hydroxide In tetrahydrofuran; water at 0℃; for 0.5 h;
General procedure: Oligo ethylene glycol (2 eq, 40 mmol) was dissolved intetrahydrofuran (20 mL) at 0 oC. Sodium hydroxide (1.5 eq,30 mmol, 1.2 g) in 15 mL H2O was added drop wise to thesolution of oligo ethylene glycol. After stirring for 30 min, ptoluenesulfonylchloride (1 eq, 20 mmol, 3.8 g) was dissolvedin tetrahydrofuran (15 mL) at 0 oC. Oligoethyleneglycol was added drop wise in the solution of ptoluenesulfonylchloride. After the addition was completed,the aqueous solution was treated with HCl 10percent and extractedwith dichloromethane. The organic layer was washedwith distilled water and dried over MgSO4. After the solventwas removed, the residue was purified by column chromatography(ethyl acetate/n-hexane = 1:1 v/v) Diethylene glycol monotosylate (4a): This compoundwas obtained in 87percent yield as colourless oil; ir: 3417 (OH),1353 and 1176 (S=O) cm-1; 1H-NMR (CDCl3): 7.72 (d, J =8.25 Hz, 3H); 7.29 (d, J = 8 Hz, 2H); 4.12 (t, J = 4.5 Hz,2H); 3.63-3.57 (m, 3H); 3.45 (t, J = 4.75 Hz, 2H); 3.18-3.14(m, 2H); 2.38 (s, 3H). 13C-NMR (CDCl3,): 144.9; 132.8;129.8; 128.2; 72.4; 69.3; 68.4; 61.4; 21.5.Anal. calc. forC11H16O5S1: C, 50.75; H, 6.18, S, 12.31. Found: C, 50.73; H,6.21; S, 12.36.
65% With potassium hydroxide In tetrahydrofuran at 20℃; for 5 h; Cooling with ice Compound 1-1 (166 g, 1.57 mol) was dissolved in 500 mL of tetrahydrofuran, potassium hydroxide (32 g, 571 mmol) was added in an ice bath, and then p-toluenesulfonyl chloride 1-2 (100 g, 0.52 mol) was added in batches, and the mixture was stirred at room temperature for 5 hours. The reaction solution was poured into 1200 mL of water, (400 mL) and extracted twice with ethyl acetate. The extract liquid was combined and washed with saturated brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure and purified by silica gel column chromatography, with an eluent (petroleum ether:ethyl acetate=1:1), to obtain the target product 1-3 (55 g, 65percent) as a colorless oil, LC-MS: m/z=261 [M+H]+.
56% With potassium iodide; silver(l) oxide In dichloromethane at 20℃; for 12 h; j00460j A solution of 2,2’-oxybis(ethan-i-ol) 1 (5 g, 47.1 mmol) in DCM (50 mL) wascharged with silver oxide (10.3 g, 70.7 mmol), potassium iodide (1.6 g, 0.09 mmol), and tosyl chloride (9 g, 47.1 mmol) and stirred at room temperature for 12 h. The reaction mixture was filtered through a pad of celite and the filtrate was concentrated in vacuo resulting in a crude compound which was purified by chromatography on silica gel, eluting with 5percent methanol in DCM to give 6.9 g, 56percent yield, of the title compound as a colorless thick oil. ‘H NMR (400 MHz, CDC13): ö = 7.81 (d, J= 8.38 Hz, 2H), 7.35 (d, J= 7.94 Hz, 2H), 4.20 (t, J= 4.63 Hz, 2H), 3.65 —3.73 (m, 4H), 3.54 (d, J= 4.41 Hz, 2H), 2.45 (s, 3H), 1.94 (br. s, 1H).
47%
Stage #1: With sodium hydroxide In water at 0 - 20℃;
Stage #2: at 0℃; for 1.33 h;
(1042) Step A (1043) Diethyleneglycol (1.25 g, 11.8 mmol) was dissolved in water (3.5 mL) and sodium hydroxide (0.768 g, 19.2 mmol) was added. The mixture was stirred at room temperature until a clear solution was obtained. The mixture was cooled to 0° C. and a solution of 4-toluene sulfonylchloride (2.27 g, 11.9 mmol) in tetrahydrofuran (30 mL) was dropwise added over a period of 20 minutes. After the addition was completed, the reaction mixture was stirred at 0° C. for 1 hour. The reaction mixture was diluted with ethyl acetate (150 mL) and water (40 mL). The organic phase was separated, dried over Na2SO4, filtered and the solvents were evaporated under reduced pressure. The residue was purified on HP-Sil SNAP cartridges using a Biotage Isolera One purification system employing an dichloromethane/methanol gradient (100/0->100/0) to afford the more polar title compound as a colorless oil (1.47 g, 47percent). The less polar bis-tosyl derivative was discarded. (1044) 1H-NMR (400 MHz, CDCl3) δ=7.80 (d, 2H), 7.35 (d, 2H), 4.22-4.18 (m, 2H), 3.72-3.66 (m, 4H), 3.55-3.51 (m, 2H), 2.45 (s, 3H).
46% With triethylamine In dichloromethane at 25℃; for 12 h; Diethylene glycol (3.18 g, 30 mmol) and triethylamine (TEA) (8.0 mL) were dissolved in dichloromethane (60 mL). Then, tosyl-chloride (5.70 g, 30 mmol) was added in one portion. The resulting mixture was stirred at 25 oC for 12 h. After washing with KHSO4 (1 M, 40 mL) and NaHCO3 (5percent, 40 mL), respectively and drying over Na2SO4, the crude product was obtained by evaporation and subsequently purification by column chromatography over silica gel (dichloromethane) to obtain the target product 4 as a colorless oil (3.61 g, 13.8 mmol, 46percent)
39% at 16℃; for 18 h; To a stirred solution of diethylene glycol (compound 3A, 10.0 g, 94.2 mmol), Et3N (2.86 g, 28.3 mmol) in DCM (50 mL) was added a solution of 4-methylbenzenesulfonyl chloride (4.49 g, 23.6 mmol) in DCM (50 mL) slowly at 16 °C. Then the reaction mixture was stirred for 18 hours at 16 °C. TLC (PE:EA=1: 1) showed that the reaction was completed. The reaction mixture was washed with saturated NaHC03(50 mL x 2). The organic layer was dried over anhydrous Na2S04and concentrated in vacuo to give the crude product. The crude product was purified by silica gel chromatography (PE:EA=5: 1-1: 1) to give 2-(2-hydroxyethoxy)ethyl 4- methylbenzenesulfonate (compound 3B, 2.4 g, 39percent) as colorless oil. MS: calc'd 278 (M+H20)+, measured 278 (M+H20)+.
36% With triethylamine In dichloromethane at 0 - 20℃; Inert atmosphere To a solution of commercially available diethyleneglycol 23 (4.0 g,37.7 mmol) and p-toluenesulfonyl chloride (7.55 g, 39.6 mmol) stirring in anhydrousCH2Cl2 under an Ar atmosphere at 0C was slowly added Et3N (15.8mL,113.1 mmol). After stirring overnight at rt, the reaction was diluted withCH2Cl2 and poured into a saturated aq. NaHCO3 solution. The aq. layer wasextracted three times with CH2Cl2, and the combined organic portions werewashed with brine, dried over MgSO4, and concentrated under reduced pressure.The product mixture was purified by silica gel column chromatography togive 24 (3.56 g, 36percent) as colorless oil. 1H NMR (400 MHz, CDCl3): δ 7.83–7.76 (d,J = 8.31 Hz, 2H), 7.37–7.30 (d, J = 7.34 Hz, 2H), 4.21–4.15 (m, 2H), 3.70–3.63(m, 4H), 3.54–3.49 (m, 2H), 2.46–2.40 (s, 3H). 13C NMR (100 MHz, CDCl3): δ144.95, 129.84, 127.92, 72.46, 68.54, 61.61, 21.63.
29.5% With triethylamine In dichloromethane for 0.5 h; Cooling with ice Diethylene glycol 69 (20 g, 0.188 mol) was dissolved in CH2Cl2 (500 mL) followed by the addition of TEA (29 mL, 0.207 mol), then cooled with an ice bath. TsCl (20 g, 0.094 mol) in CH2Cl2 (100 mL) was added drop-wise during a period of 30 min. Slowly warmed to room temperature and kept reacting for another 1 hour. The solvent was removed and purified by silica gel chromatography eluting with 20percent EA/hexane, then 66percent EA/hexane to give 14.4 g (29.5percent) of diethylene glycol mono-Ts 70. Then, the obtained compound above diethylene glycol mono-Ts 70 (12.61 g, 44.2 mmol) and N-Boc-hydroxylamine (8.25 g, 62 mmol) were dissolved in CH2Cl2 (400 mL) followed by the addition of DBU (13.5 mL, 88.4 mol). After 48 hours reaction, the reaction was diluted with 400 mL of CH2Cl2, washed with 1N HCl (100 mL, twice), H2O (100 mL) and brine (200 mL), the organic layer was dried over anhydrous MgSO4 and evaporated. The crude was purified by silica gel chromatography eluting with 33percent EA/hexane, then 50percent EA/hexane containing 5percent MeOH to give 1.5 g (16.1percent) of diethylene glycol mono-Ts 71. The product was dissolved in CH2Cl2 (70 mL) followed by the addition of TEA (2.96 mL, 21.3 mmol), then cooled with an ice bath. TsCl (2 g, 9.4 mmol) in CH2Cl2 (20 mL) was added drop-wise during a period of 30 min. Slowly warmed to room temperature and kept reacting for another 1 hour. The solvent was removed and purified by silica gel chromatography eluting with 10percent EA/hexane, then 40percent EA/hexane to give 1.31 g (49percent) of OTs-diethylene glycol hydroxylamine-Boc 72. Finally, OTs-diethylene glycol hydroxylamie-Boc 72 (1.3 g, 3.48 mmol) was dissolved in anhydrous ethanol (50 mL) followed by the addition of sodium azide (680 mg, 10.4 mmol), then refluxed overnight. The solvent was removed, diluted with EA (200 mL), washed with H2O (50 mL) and brine (50 mL), the organic layer was dried over anhydrous MgSO4 and evaporated. The crude was purified by silica gel chromatography eluting with 10percent EA/hexane, then 40percent EA/hexane to give 728 mg (85percent) of Azido-diethylene glycol hydroxylamie-Boc 73.
22.7 g at 0 - 20℃; Inert atmosphere Under the protection of nitrogen, to a 500ml three-necked flask were added 200 mL pyridine, 18.8 g BG01 (1.0eq), stirred and cooled down to 0°C. 35.5g TsCl (1.0eq) was added in batches, stirred for 1h, and then slowly warmed up to room temperature, continuing to stir for 3-4h. After the completion of the reaction, the reaction liquid was poured into the ice-cold solution of dilute hydrochloric acid, with a solid being generated, which was extracted with ethyl acetate. The ethyl acetate layer was washed once with dilute hydrochloric acid, washed with saturated sodium bicarbonate and saturated brine, and dried over anhydrous Na2SO4. The solvents were evaporated off at reduced pressure, and chromatographed in a silica gel column to give 22.7g pure BG02.

Reference: [1] Patent: US2011/217750, 2011, A1, . Location in patent: Page/Page column 19
[2] Journal of the American Chemical Society, 2014, vol. 136, # 31, p. 11050 - 11056
[3] Acta Chemica Scandinavica, 1991, vol. 45, # 6, p. 621 - 626
[4] Letters in Organic Chemistry, 2015, vol. 12, # 9, p. 668 - 673
[5] Journal of the American Chemical Society, 2017, vol. 139, # 48, p. 17397 - 17404
[6] Organic and Biomolecular Chemistry, 2003, vol. 1, # 15, p. 2661 - 2669
[7] Dalton Transactions, 2011, vol. 40, # 45, p. 12180 - 12190
[8] Patent: US2017/2028, 2017, A1, . Location in patent: Paragraph 0090; 0091
[9] RSC Advances, 2017, vol. 7, # 36, p. 22388 - 22399
[10] European Journal of Organic Chemistry, 2008, # 31, p. 5231 - 5238
[11] Patent: WO2015/106292, 2015, A1, . Location in patent: Paragraph 00442; 00459; 00460
[12] Patent: US2017/2005, 2017, A1, . Location in patent: Paragraph 1041; 1042; 1043; 1044
[13] Chinese Chemical Letters, 2016, vol. 27, # 11, p. 1655 - 1660
[14] Journal of Medicinal Chemistry, 2013, vol. 56, # 14, p. 5797 - 5805
[15] Patent: WO2017/46112, 2017, A1, . Location in patent: Page/Page column 33; 34
[16] Journal of Carbohydrate Chemistry, 2013, vol. 32, # 5-6, p. 301 - 323
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[29] Patent: EP3321279, 2018, A1, . Location in patent: Paragraph 0236
  • 3
  • [ 98-59-9 ]
  • [ 111-46-6 ]
  • [ 118591-58-5 ]
  • [ 7460-82-4 ]
YieldReaction ConditionsOperation in experiment
47%
Stage #1: With sodium hydroxide In water at 20℃;
Stage #2: at 0℃; for 1.33333 h;
Diethyleneglycol (1.25 g, 11.8 mmol) was dissolved in water (3.5 mL) and sodium hydroxide (0.768 g, 19.2 mmol) was added. The mixture was stirred at room temperature until a clear solution was obtained. The mixture was cooled to 0°C and a solution of 4-toluene sulfonylchloride (2.27 g, 1 1.9 mmol) in tetrahydrofuran (30 mL) was dropwise added over a period of 20 minutes. After the addition was completed, the reaction mixture was stirred at 0°C for 1 hour. The reaction mixture was diluted with ethyl acetate (150 mL) and water (40 mL). The organic phase was separated, dried over Na2S04, filtered and the solvents were evaporated under reduced pressure. The residue was purified on HP-Sil SNAP cartridges using a Biotage Isolera One purification system employing an dichloromethane/methanol gradient (100/0 ->100/0) to afford the more polar title compound as a colorless oil (1.47 g, 47 percent). The less polar bis-tosyl derivative was discarded. 1H-NMR (400 MHz, CDCI3) δ = 7.80 (d, 2H), 7.35 (d, 2H), 4.22-4.18 (m, 2H), 3.72-3.66 (m, 4H), 3.55-3.51 (m, 2H), 2.45 (s, 3H)
Reference: [1] Organic Letters, 2002, vol. 4, # 14, p. 2329 - 2332
[2] Molecules, 2011, vol. 16, # 6, p. 4748 - 4763
[3] Organic Letters, 2002, vol. 4, # 14, p. 2329 - 2332
[4] Drug Design, Development and Therapy, 2018, vol. 12, p. 987 - 995
[5] Patent: WO2015/110263, 2015, A1, . Location in patent: Page/Page column 239; 240
[6] Tetrahedron Asymmetry, 2000, vol. 11, # 24, p. 4915 - 4922
  • 4
  • [ 98-59-9 ]
  • [ 118591-58-5 ]
Reference: [1] ACS Chemical Neuroscience, 2016, vol. 7, # 7, p. 897 - 911
  • 5
  • [ 111-77-3 ]
  • [ 98-59-9 ]
  • [ 118591-58-5 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 8, p. 1537 - 1540
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  • [ 118591-58-5 ]
Reference: [1] ACS Chemical Neuroscience, 2016, vol. 7, # 7, p. 897 - 911
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