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[ CAS No. 23786-14-3 ] {[proInfo.proName]}

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Chemical Structure| 23786-14-3
Chemical Structure| 23786-14-3
Structure of 23786-14-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 23786-14-3 ]

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Product Citations

Product Details of [ 23786-14-3 ]

CAS No. :23786-14-3 MDL No. :MFCD00008454
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :CH3OC6H4CH2CO2CH3 InChI Key :ZQYLDVNTWDEAJI-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :90266
Synonyms :

Calculated chemistry of [ 23786-14-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.8
TPSA : 35.53 ?2

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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.31 mg/ml ; 0.00729 mol/l
Class : Soluble
Log S (Ali) : -2.11
Solubility : 1.39 mg/ml ; 0.0077 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.178 mg/ml ; 0.000989 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 23786-14-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:3272
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 23786-14-3 ]

* 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.

  • Upstream synthesis route of [ 23786-14-3 ]
  • Downstream synthetic route of [ 23786-14-3 ]

[ 23786-14-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 23786-14-3 ]
  • [ 74-88-4 ]
  • [ 6274-50-6 ]
YieldReaction ConditionsOperation in experiment
91% With potassium <i>tert</i>-butylate In tetrahydrofuran at -78 - 20℃; for 1 h; To a solution of methyl 2-(4-methoxyphenyl)acetate (10.0 g, 55.49 mmol) in THF (100 mL) at -78 °C was added methyl iodide (23.64 g, 166.5 mmol) very slowly. KO?-Bu (18.68 g, 166.5 mmol) was then added portionwise over 30 min and the reaction mixture was stirred at -78 °C for 1 h followed by rt for another 1 h. The reaction was quenched by the addition of water (25 mL) and extracted with EtOAc (2 x 250 mL). The organic layer was dried over Na2S04 and concentrated to obtain the title compound (10.46 g, 91percent).
75.59% at -60℃; for 0.5 h; To a solution of methyl 2-(4-methoxyphenyl)acetate (4.0 g, 22.22 mmol) in THF (25 mL), was added iodomethane (9.45 g, 66.66 mmol) and the reaction mixture was cooled to -60 °C, followed by addition of potassium tert-butoxide (7.48 g, 66.66 mmol) portion wise. The reaction mixture was stirred for 30 minutes at the same temperature. After completion of the reaction, water (30 mL) was added into the reaction mixture at -60 °C and extracted with ethyl acetate (2 x 250 mL). The combined organic layers were dried over NaiSC and concentrated to obtain a crude product which was purified by silica gel column chromatography using 2.5percent EtOAc/hexanes to provide the title compound (3,52 g, 75,59percent).
Reference： [1] Patent: WO2013/19682, 2013, A1, . Location in patent: Page/Page column 87
[2] Patent: WO2013/19635, 2013, A1, . Location in patent: Page/Page column 55
[3] Helvetica Chimica Acta, 1971, vol. 54, p. 868 - 897
[4] Biomedical mass spectrometry, 1976, vol. 3, # 6, p. 316 - 328
[5] Patent: US5776951, 1998, A,
  • 2
  • [ 23786-14-3 ]
  • [ 32136-81-5 ]
Reference： [1] Journal fur Praktische Chemie - Chemiker - Zeitung, 1996, vol. 338, # 8, p. 706 - 710
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