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[ CAS No. 23601-40-3 ] Hexaethylene glycol monomethyl ether

Cat. No.: A117126
Chemical Structure| 23601-40-3
Chemical Structure| 23601-40-3
Structure of 23601-40-3 * Storage: Inert atmosphere,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
98% 250mg $6.00 Inquiry Inquiry
98% 1g $13.00 Inquiry Inquiry
98% 5g $48.00 Inquiry Inquiry
98% 25g $180.00 Inquiry Inquiry
98% 100g $714.00 Inquiry Inquiry

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* Storage: Inert atmosphere,Room Temperature

* Shipping: Normal

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Product Details of [ 23601-40-3 ]

CAS No. :23601-40-3 MDL No. :MFCD00045996
Formula : C13H28O7 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FHHGCKHKTAJLOM-UHFFFAOYSA-N
M.W : 296.36 Pubchem ID :90207
Synonyms :
Chemical Name :2,5,8,11,14,17-Hexaoxanonadecan-19-ol

Calculated chemistry of [ 23601-40-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 17
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.28
TPSA : 75.61 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) : -9.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.76
Log Po/w (XLOGP3) : -1.34
Log Po/w (WLOGP) : -0.29
Log Po/w (MLOGP) : -1.42
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.29
Solubility : 576.0 mg/ml ; 1.94 mol/l
Class : Highly soluble
Log S (Ali) : 0.25
Solubility : 529.0 mg/ml ; 1.78 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.307 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.08

Safety of [ 23601-40-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 23601-40-3 ]

* 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.

  • Downstream synthetic route of [ 23601-40-3 ]

[ 23601-40-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 23601-40-3 ]
  • [ 68631-52-7 ]
  • 4-{2-[2-(2-methoxyethoxy)ethoxy]4-ethoxy}pyridine-2,6-dicarboxylic acid diethyl ester [ No CAS ]
  • 2
  • [ 23601-40-3 ]
  • 1,3,6,9,12-pentaoxa-2-thiacyclotetradecane 2,2-dioxide [ No CAS ]
  • [ 27425-92-9 ]
YieldReaction ConditionsOperation in experiment
86% 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, 60% 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, 88% yield).
85% General procedure: (Using the synthesis of 7e as an example). Under the atmosphere of N2, to a suspension of NaH (750 mg, 60% dispersed in mineral oil, 18.72 mmol, in 60 mL THF) at 0 C was added a solution of monomethoxy M-PEG 7b (1.50 g, 12.48 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 6a (4.80 g, 18.72 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 (0.45 mL, 24.96 mmol) and H2SO4 (0.66 mL, 12.48 mmol) were added 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 monomethoxy M-PEG 7e as clear oil (3.04 g, 82% yield).
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