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[ CAS No. 112-35-6 ] {[proInfo.proName]}

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Chemical Structure| 112-35-6
Chemical Structure| 112-35-6
Structure of 112-35-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112-35-6 ]

CAS No. :112-35-6 MDL No. :MFCD00002875
Formula : C7H16O4 Boiling Point : -
Linear Structure Formula :- InChI Key :JLGLQAWTXXGVEM-UHFFFAOYSA-N
M.W :164.20 Pubchem ID :8178
Synonyms :
m-PEG3-OH

Calculated chemistry of [ 112-35-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.18
TPSA : 47.92 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) : -8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : -1.04
Log Po/w (WLOGP) : -0.34
Log Po/w (MLOGP) : -0.77
Log Po/w (SILICOS-IT) : 0.61
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.33
Solubility : 347.0 mg/ml ; 2.11 mol/l
Class : Highly soluble
Log S (Ali) : 0.52
Solubility : 546.0 mg/ml ; 3.32 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.33
Solubility : 7.63 mg/ml ; 0.0465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.34

Safety of [ 112-35-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 112-35-6 ]

* 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 [ 112-35-6 ]
  • Downstream synthetic route of [ 112-35-6 ]

[ 112-35-6 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 620-24-6 ]
  • [ 112-35-6 ]
  • [ 13826-35-2 ]
Reference: [1] Patent: US5068459, 1991, A,
  • 2
  • [ 112-35-6 ]
  • [ 111-77-3 ]
  • [ 111-96-6 ]
Reference: [1] Patent: EP1650181, 2006, A1, . Location in patent: Page/Page column 4
[2] Patent: EP1650181, 2006, A1, . Location in patent: Page/Page column 3-4
[3] Patent: EP1650181, 2006, A1, . Location in patent: Page/Page column 4
[4] Patent: EP1650181, 2006, A1, . Location in patent: Page/Page column 4
[5] Patent: EP1650181, 2006, A1, . Location in patent: Page/Page column 4
[6] Patent: EP1650181, 2006, A1, . Location in patent: Page/Page column 4
  • 3
  • [ 112-35-6 ]
  • [ 4437-01-8 ]
YieldReaction ConditionsOperation in experiment
89%
Stage #1: With sodium hydride In tetrahydrofuran; mineral oil at 0 - 20℃; for 0.5 h; Inert atmosphere
Stage #2: at 20℃; for 12 h; Inert atmosphere
Stage #3: With sulfuric acid; water In tetrahydrofuran for 3 h; Inert atmosphere; Reflux
General procedure: (Using the synthesis of M-PEG 7 as an example). Under the atmosphere of N2, to a suspension of NaH (1.0 g, 60percent dispersed in mineral oil, 25.0 mmol) in THF (60 mL) at 0 was added a solution of M-PEG 5 (2.0 g, 16.6 mmol) in THF (20 mL). After the addition, the stirring mixture was warmed to rt and stirred for 30 min. Then, a solution of macrocyclic sulfate 8 (5.1 g, 20.0 mmol) in THF (20 mL) was added. The resulting mixture was stirred for 12 h at rt, and concentrated under vacuum. The resulting residue was dissolved in water (50 mL), and washed with CH2Cl2. The aqueous layer was concentrated and then dissolved in THF (100 mL). Then, water (0.6 mL, 33.3 mmol) and H2SO4 (0.4 mL, 8.4 mmol) were added to the reaction mixture and the resulting mixture was refluxed for 3 h. The reaction was neutralized with saturated NaHCO3 solution, extracted with CH2Cl2. The organic layers were dried over anhydrous Na2SO4, concentrated under vacuum, and purified by flash chromatography on silica gel (CH2Cl2/MeOH = 20/1) to give M-OEG 7 as clear oil (4.3 g, 88percent yield).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 22, p. 3502 - 3505
[2] European Journal of Organic Chemistry, 2017, vol. 2017, # 30, p. 4461 - 4468
  • 4
  • [ 112-35-6 ]
  • [ 4437-01-8 ]
Reference: [1] Journal of Mass Spectrometry, 2002, vol. 37, # 7, p. 699 - 708
[2] Patent: CN105732338, 2016, A,
[3] Patent: WO2018/96464, 2018, A1,
  • 5
  • [ 112-35-6 ]
  • [ 23778-52-1 ]
Reference: [1] Macromolecules, 2005, vol. 38, # 23, p. 9509 - 9517
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994, # 5, p. 527 - 536
  • 6
  • [ 112-35-6 ]
  • [ 23601-40-3 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 20, p. 7499 - 7508
[2] Organic Letters, 2004, vol. 6, # 4, p. 469 - 472
[3] Chemistry - An Asian Journal, 2011, vol. 6, # 2, p. 452 - 458
[4] Bulletin of the Korean Chemical Society, 2011, vol. 32, # 7, p. 2193 - 2198
[5] Patent: WO2015/143185, 2015, A1,
[6] Patent: WO2016/40891, 2016, A2,
[7] Patent: US2858315, 1957, ,
  • 7
  • [ 112-35-6 ]
  • [ 112-27-6 ]
  • [ 23601-40-3 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1988, vol. 160, p. 331 - 338
  • 8
  • [ 112-35-6 ]
  • [ 107-21-1 ]
  • [ 23783-42-8 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1988, vol. 160, p. 331 - 338
  • 9
  • [ 112-35-6 ]
  • [ 23783-42-8 ]
Reference: [1] Macromolecules, 2005, vol. 38, # 23, p. 9509 - 9517
[2] Synlett, 2005, # 15, p. 2342 - 2346
  • 10
  • [ 112-35-6 ]
  • [ 2370-71-0 ]
  • [ 2915-53-9 ]
Reference: [1] Heterocycles, 1996, vol. 43, # 3, p. 589 - 599
  • 11
  • [ 112-35-6 ]
  • [ 74654-07-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 1, p. 186 - 193
[2] Synthesis, 2002, # 6, p. 816 - 824
[3] European Journal of Organic Chemistry, 2001, # 10, p. 1903 - 1915
[4] Journal of the American Chemical Society, 1994, vol. 116, # 12, p. 5057 - 5062
[5] Chemische Berichte, 1980, vol. 113, # 5, p. 1691 - 1707
[6] European Journal of Medicinal Chemistry, 1991, vol. 26, # 4, p. 461 - 467
[7] Chemische Berichte, 1979, vol. 112, p. 1392 - 1399
[8] Patent: US6262029, 2001, B1,
[9] Journal of Molecular Structure, 2011, vol. 990, # 1-3, p. 121 - 131
[10] Journal of Organic Chemistry, 2011, vol. 76, # 15, p. 6271 - 6276
[11] Chemistry - An Asian Journal, 2011, vol. 6, # 1, p. 149 - 156
[12] Chemical Communications, 2011, vol. 47, # 46, p. 12491 - 12493
[13] Journal of the American Chemical Society, 2012, vol. 134, # 2, p. 844 - 847
[14] Macromolecules, 2012, vol. 45, # 12, p. 5151 - 5156
[15] Chemical Communications, 2013, vol. 49, # 45, p. 5177 - 5179
[16] Chemical Communications, 2014, vol. 50, # 54, p. 7139 - 7142
[17] Chemical Communications, 2015, vol. 51, # 32, p. 6948 - 6951
[18] Journal of the American Chemical Society, 2015, vol. 137, # 23, p. 7286 - 7289
[19] Patent: WO2015/143185, 2015, A1,
[20] Molecules, 2015, vol. 20, # 9, p. 16085 - 16102
[21] Patent: WO2015/191433, 2015, A1,
[22] Journal of the American Chemical Society, 2015, vol. 137, # 51, p. 16196 - 16202
[23] Patent: WO2016/40891, 2016, A2,
[24] Journal of Polymer Science, Part A: Polymer Chemistry, 2016, vol. 54, # 20, p. 3294 - 3302
[25] Patent: US2017/65496, 2017, A1,
[26] Journal of the American Chemical Society, 2017, vol. 139, # 17, p. 6234 - 6241
[27] Angewandte Chemie - International Edition, 2017, vol. 56, # 48, p. 15461 - 15465[28] Angew. Chem., 2017, vol. 129, p. 15664 - 15669,6
[29] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 1903 - 1912
[30] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 1903 - 1912
[31] Patent: WO2008/112257, 2008, A1,
  • 12
  • [ 136918-14-4 ]
  • [ 112-35-6 ]
  • [ 74654-07-2 ]
Reference: [1] European Journal of Inorganic Chemistry, 2011, # 28, p. 4421 - 4428
  • 13
  • [ 112-35-6 ]
  • [ 854601-70-0 ]
Reference: [1] Patent: WO2018/96464, 2018, A1,
  • 14
  • [ 872-31-1 ]
  • [ 112-35-6 ]
  • [ 282540-12-9 ]
YieldReaction ConditionsOperation in experiment
68%
Stage #1: With pyridine; copper(l) iodide; potassium <i>tert</i>-butylate In toluene at 20℃; for 0.5 h;
Stage #2: at 110℃; for 24 h;
(1) Synthesis of 3- (2- (2- (2-methoxyethoxy) ethoxy) ethoxy) thiophene (compound 9) :[0236]A dry 250 mL two-neck round bottom flask with condenser and magnetic stir bar was charged with potassium tertbutylate (10.5 g, 94 mmol) and cuprous iodide (2.34 g, 12 mmol) . Next, 10 mL pyridine and 100 mL toluene mixture solution was added and stirred until dissolved, and 15 mL triethylene glycol monomethyl ether was added. The reaction mixture was then allowed to stir at room temperature for 30 min. 3-bromothiophene (5.8 mL, 62 mmol) was then added in one portion and the reaction mixture was heated to 110 for 24 h. After cooling to room temperature, the reaction mixture was centrifuged and concentrated under vacuum. 50 mL dichloromethane was added and washed with 5 M HCl (aq) . The aqueous layers were extracted with DCM, and the combined organic portions were dried with MgSO4and concentrated under reduced pressure. The crude material was purified via column chromatography, eluting with 1: 1 ethyl ether in hexanes (v/v) . The desired product was isolated as a yellow tinted oil (10.35 g, 68yield) .[0237]1H-NMR (400 MHz, CDCl3) δ 7.18 (dd, J 5.3, 3.1 Hz, 1H) , 6.79 (dd, J 5.3, 1.5 Hz, 1H) , 6.28 (dd, J 3.1, 1.5 Hz, 1H) , 4.17 –4.10 (m, 2H) , 3.89 –3.83 (m, 2H) , 3.77 –3.72 (m, 2H) , 3.72 –3.64 (m, 4H) , 3.57 (dd, J 5.7, 3.6 Hz, 2H) , 3.40 (s, 3H) .
Reference: [1] Patent: WO2017/190345, 2017, A1, . Location in patent: Page/Page column 33-34
[2] Journal of the American Chemical Society, 2016, vol. 138, # 32, p. 10252 - 10259
[3] Polymer, 2011, vol. 52, # 17, p. 3704 - 3709
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