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[ CAS No. 57726-26-8 ] {[proInfo.proName]}

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Chemical Structure| 57726-26-8
Chemical Structure| 57726-26-8
Structure of 57726-26-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 57726-26-8 ]

CAS No. :57726-26-8 MDL No. :MFCD00464284
Formula : C9H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UWQZVUQKBWZNLN-UHFFFAOYSA-N
M.W : 152.19 Pubchem ID :93781
Synonyms :
p-Hydroxybenzyl Et ether

Calculated chemistry of [ 57726-26-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.13
TPSA : 29.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.15 mg/ml ; 0.00753 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.4 mg/ml ; 0.00917 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.276 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 57726-26-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 57726-26-8 ]

* 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 [ 57726-26-8 ]
  • Downstream synthetic route of [ 57726-26-8 ]

[ 57726-26-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 64-17-5 ]
  • [ 623-05-2 ]
  • [ 57726-26-8 ]
YieldReaction ConditionsOperation in experiment
75% With hydrogenchloride In water at 35℃; for 3 h; Regarding Example 2, instead of methanol, the same operation as in Example 2 was carried out except that ethanol was used. The residue was purified under reduced pressure distillation (boiling point: 110-119 ° C./1.5 Torr) to give 4-ethoxymethylphenol. Yield is 75percent. HPLC purity was 98percent.
In a 200 mL three-necked flask equipped with thermometer, three way cock, stirrer, under a nitrogen stream, 15.0 g (0.12 mol) of 4-hydroxybenzyl alcohol, 69 g of methanol, 0.06 g of nitromethane were added. While stirring at room temperature, a mixed solution of 0.45 g of hydrochloric acid and 3.0 g of methanol was added dropwise, and the mixture was stirred at 35 ° C. for 3 hours. The area percentage of HPLC at the end of the reaction was 99percent. A mixed solution of 0.38 g of imidazole (manufactured by Aldrich Co., Ltd.) and 1.1 g of methanol was added dropwise to neutralize, and methanol was concentrated under reduced pressure. 60 g of isopropyl ether (manufactured by Nacalai Tesque, Inc.) and 22.5 g of water were added and extracted, and 27 g of water and 0.26 g of acetic acid (manufactured by Nacalai Tesque) were added to the organic layer and washed. After washing the organic layer twice with water, the organic layer was concentrated and seed crystals were added and the mixture was slowly cooled to about 8 ° C. The precipitated crystals were filtered and dried to obtain 12.0 g (yield: 72percent) of colorless 4-methoxymethylphenol. HPLC purity was 99percent.
Reference: [1] Patent: JP5747348, 2015, B2, . Location in patent: Paragraph 0060; 0063-0065
[2] Recueil des Travaux Chimiques des Pays-Bas, 1955, vol. 74, p. 1448,1452
[3] Molecular Crystals and Liquid Crystals (1969-1991), 1985, vol. 130, p. 231 - 248
[4] Molecular crystals and liquid crystals, 1984, vol. 112, # 3-4, p. 319 - 324
  • 2
  • [ 623-05-2 ]
  • [ 78-39-7 ]
  • [ 57726-26-8 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1988, # 5, p. 901 - 904
  • 3
  • [ 95068-22-7 ]
  • [ 57726-26-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1954, vol. 27, p. 53,58
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