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[ CAS No. 4792-15-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4792-15-8
Chemical Structure| 4792-15-8
Structure of 4792-15-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4792-15-8 ]

CAS No. :4792-15-8 MDL No. :MFCD00002878
Formula : C10H22O6 Boiling Point : -
Linear Structure Formula :- InChI Key :JLFNLZLINWHATN-UHFFFAOYSA-N
M.W :238.28 Pubchem ID :62551
Synonyms :
Pentaethylene glycol

Calculated chemistry of [ 4792-15-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 13
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.85
TPSA : 77.38 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) : -8.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : -1.73
Log Po/w (WLOGP) : -0.96
Log Po/w (MLOGP) : -1.46
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : -0.07

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.63
Solubility : 1020.0 mg/ml ; 4.27 mol/l
Class : Highly soluble
Log S (Ali) : 0.62
Solubility : 991.0 mg/ml ; 4.16 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.75
Solubility : 4.27 mg/ml ; 0.0179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.72

Safety of [ 4792-15-8 ]

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 [ 4792-15-8 ]

* 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 [ 4792-15-8 ]
  • Downstream synthetic route of [ 4792-15-8 ]

[ 4792-15-8 ] Synthesis Path-Upstream   1~30

  • 1
  • [ 2615-15-8 ]
  • [ 64-18-6 ]
  • [ 112-60-7 ]
  • [ 4792-15-8 ]
  • [ 107-21-1 ]
  • [ 64-19-7 ]
  • [ 111-46-6 ]
  • [ 112-27-6 ]
Reference: [1] Catalysis Letters, 2017, vol. 147, # 6, p. 1608 - 1614
  • 2
  • [ 107-21-1 ]
  • [ 112-26-5 ]
  • [ 112-60-7 ]
  • [ 4792-15-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 449 - 454
  • 3
  • [ 7553-56-2 ]
  • [ 111-46-6 ]
  • [ 112-60-7 ]
  • [ 4792-15-8 ]
  • [ 112-27-6 ]
Reference: [1] Canadian Journal of Research, Section B: Chemical Sciences, 1936, vol. 14, p. 80
  • 4
  • [ 107-21-1 ]
  • [ 106-93-4 ]
  • [ 112-60-7 ]
  • [ 4792-15-8 ]
  • [ 111-46-6 ]
  • [ 112-27-6 ]
Reference: [1] Annales de Chimie (Cachan, France), 1863, vol. <3>67, p. 272
  • 5
  • [ 75-21-8 ]
  • [ 111-46-6 ]
  • [ 112-60-7 ]
  • [ 4792-15-8 ]
  • [ 112-27-6 ]
Reference: [1] Yakugaku Zasshi, 1944, vol. 64, p. 295 - 298[2] Chem.Abstr., 1951, p. 5104
  • 6
  • [ 144270-95-1 ]
  • [ 4792-15-8 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 24, p. 6678 - 6680
  • 7
  • [ 60389-48-2 ]
  • [ 4792-15-8 ]
Reference: [1] Synthetic Communications, 1986, vol. 16, # 1, p. 19 - 26
  • 8
  • [ 107-21-1 ]
  • [ 112-26-5 ]
  • [ 4792-15-8 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, p. 1408 - 1412
[2] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, p. 938 - 943[3] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 5, p. 1062 - 1069
[4] Helvetica Chimica Acta, 1979, vol. 62, p. 2285 - 2303
[5] Journal of the American Chemical Society, 1977, vol. 99, # 19, p. 6405 - 6410
[6] Canadian Journal of Chemistry, 1981, vol. 59, p. 1724 - 1733
[7] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 7, p. 2443 - 2450
[8] Tetrahedron, 2014, vol. 70, # 50, p. 9545 - 9553
  • 9
  • [ 112-27-6 ]
  • [ 4792-15-8 ]
Reference: [1] Patent: US2798873, 1953, ,
[2] Synthetic Communications, 1986, vol. 16, # 1, p. 19 - 26
[3] Journal of Organic Chemistry, 1992, vol. 57, # 24, p. 6678 - 6680
[4] Angewandte Chemie - International Edition, 2015, vol. 54, # 12, p. 3763 - 3767[5] Angew. Chem., 2015, vol. 127, # 12, p. 3834 - 3838,5
  • 10
  • [ 19249-03-7 ]
  • [ 4792-15-8 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 24, p. 6678 - 6680
  • 11
  • [ 2615-15-8 ]
  • [ 64-18-6 ]
  • [ 112-60-7 ]
  • [ 4792-15-8 ]
  • [ 107-21-1 ]
  • [ 64-19-7 ]
  • [ 111-46-6 ]
  • [ 112-27-6 ]
Reference: [1] Catalysis Letters, 2017, vol. 147, # 6, p. 1608 - 1614
  • 12
  • [ 55489-58-2 ]
  • [ 4792-15-8 ]
Reference: [1] Synthetic Communications, 1986, vol. 16, # 1, p. 19 - 26
  • 13
  • [ 141282-24-8 ]
  • [ 4792-15-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 12, p. 3763 - 3767[2] Angew. Chem., 2015, vol. 127, # 12, p. 3834 - 3838,5
  • 14
  • [ 27712-99-8 ]
  • [ 4792-15-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 12, p. 3763 - 3767[2] Angew. Chem., 2015, vol. 127, # 12, p. 3834 - 3838,5
  • 15
  • [ 81194-62-9 ]
  • [ 119-61-9 ]
  • [ 4792-15-8 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 11, p. 2131 - 2134
  • 16
  • [ 107-21-1 ]
  • [ 112-26-5 ]
  • [ 112-60-7 ]
  • [ 4792-15-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 449 - 454
  • 17
  • [ 107-21-1 ]
  • [ 106-93-4 ]
  • [ 4792-15-8 ]
Reference: [1] Annales de Chimie (Cachan, France), 1863, vol. <3>67, p. 272
  • 18
  • [ 68375-98-4 ]
  • [ 4792-15-8 ]
  • [ 75-07-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1983, p. 1121 - 1128
  • 19
  • [ 7553-56-2 ]
  • [ 111-46-6 ]
  • [ 112-60-7 ]
  • [ 4792-15-8 ]
  • [ 112-27-6 ]
Reference: [1] Canadian Journal of Research, Section B: Chemical Sciences, 1936, vol. 14, p. 80
  • 20
  • [ 107-21-1 ]
  • [ 106-93-4 ]
  • [ 112-60-7 ]
  • [ 4792-15-8 ]
  • [ 111-46-6 ]
  • [ 112-27-6 ]
Reference: [1] Annales de Chimie (Cachan, France), 1863, vol. <3>67, p. 272
  • 21
  • [ 75-21-8 ]
  • [ 111-46-6 ]
  • [ 112-60-7 ]
  • [ 4792-15-8 ]
  • [ 112-27-6 ]
Reference: [1] Yakugaku Zasshi, 1944, vol. 64, p. 295 - 298[2] Chem.Abstr., 1951, p. 5104
  • 22
  • [ 4792-15-8 ]
  • [ 57602-02-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 6, p. 1279 - 1290
[2] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 4, p. 347 - 349
[3] Journal of Organic Chemistry, 1988, vol. 53, # 10, p. 2268 - 2274
[4] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1995, # 4, p. 697 - 706
[5] Patent: US2882321, 1954, ,
[6] Chemical Communications, 1998, # 13, p. 1371 - 1372
[7] Journal of Organometallic Chemistry, 1999, vol. 572, # 1, p. 93 - 104
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[11] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 2, p. 636 - 643
[12] Patent: US2016/82117, 2016, A1,
[13] Supramolecular Chemistry, 2018, vol. 30, # 3, p. 184 - 195
  • 23
  • [ 4792-15-8 ]
  • [ 74-88-4 ]
  • [ 23778-52-1 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 15, p. 3135 - 3138
[2] Dalton Transactions, 2012, vol. 41, # 9, p. 2738 - 2746
  • 24
  • [ 4792-15-8 ]
  • [ 23778-52-1 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1990, # 13, p. 911 - 912
[2] Journal of the American Chemical Society, 2017, vol. 139, # 34, p. 11998 - 112002
  • 25
  • [ 4792-15-8 ]
  • [ 74-88-4 ]
  • [ 23778-52-1 ]
  • [ 1191-87-3 ]
Reference: [1] Pharmaceutica Acta Helvetiae, 1998, vol. 73, # 1, p. 3 - 10
  • 26
  • [ 4792-15-8 ]
  • [ 5617-32-3 ]
Reference: [1] Synthesis, 2004, # 7, p. 1007 - 1010
  • 27
  • [ 4792-15-8 ]
  • [ 98-59-9 ]
  • [ 41024-91-3 ]
YieldReaction ConditionsOperation in experiment
8.1 mg With sodium hydroxide In tetrahydrofuran; water for 3 h; Inert atmosphere Triglycol dichloride (10.8g, 57.8mmol) was added to a stirred mixture of KOH (7.8g, 139.3mmol) in ethylene glycol (60mL) at room temperature under N2. The reaction mixture was stirred at refluxing temperature for 36h. After cooling to room temperature, the reaction mixture was filtered and concentrated under reduced pressure to yield a viscous oil. To a stirred solution of the above viscous oil and NaOH (4.8g, 120mmol) in THF/H2O (v/v=1/1 40mL) cooled to 0°C under N2 was slowly added portions of p-toluenesulfonyl chloride (22g, 115mmol). After stirring for 3h, water (100mL) was added to the reaction mixture. The product was extracted with CH2Cl2 (20mL×3) and washed with brine (20mL×3). The combined organic layer was dried over MgSO4 and the CH2Cl2 was evaporated off. The crude product was purified by column chromatography (petroleum ether: ethyl acetate=3:1) to give pure product (8.1g) as yellow oil. Yield 27.5percent, 1H NMR (CDCl3, 500MHz) δ 2.44 (3H, s), 3.57 (4H, s), 3.59 (2H, s), 3.67 (2H, t, J=4.8Hz), 4.14 (2H, t, J=4.8Hz), 7.33 (2H, d, J=8.1Hz), 7.78 (2H, d, J=8.2Hz).
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[16] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 4, p. 1047 - 1052
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[19] Tetrahedron, 2014, vol. 70, # 50, p. 9545 - 9553
  • 28
  • [ 4792-15-8 ]
  • [ 98-59-9 ]
  • [ 41024-91-3 ]
  • [ 155130-15-7 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 14, p. 2329 - 2332
  • 29
  • [ 4792-15-8 ]
  • [ 68960-97-4 ]
Reference: [1] Inorganic Chemistry, 2015, vol. 54, # 14, p. 6807 - 6820
[2] Journal of Polymer Science, Part A: Polymer Chemistry, 2016, vol. 54, # 20, p. 3294 - 3302
  • 30
  • [ 4792-15-8 ]
  • [ 868594-48-3 ]
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