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[ CAS No. 31526-71-3 ] {[proInfo.proName]}

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Chemical Structure| 31526-71-3
Chemical Structure| 31526-71-3
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Product Details of [ 31526-71-3 ]

CAS No. :31526-71-3 MDL No. :MFCD18375406
Formula : C11H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VYPAEKCKAWMJED-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :12773095
Synonyms :

Calculated chemistry of [ 31526-71-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.43
TPSA : 35.53 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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.06 mg/ml ; 0.00546 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.18 mg/ml ; 0.00607 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0779 mg/ml ; 0.000401 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 31526-71-3 ]

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 [ 31526-71-3 ]

* 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 [ 31526-71-3 ]
  • Downstream synthetic route of [ 31526-71-3 ]

[ 31526-71-3 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 74-96-4 ]
  • [ 6100-74-9 ]
  • [ 31526-71-3 ]
YieldReaction ConditionsOperation in experiment
90.4% With potassium carbonate In N,N-dimethyl-formamide at 30 - 35℃; for 5 h; Purified compound II (24.9 g; 0.15 mol) was dissolved in dimethylformamide (80 ml) at room temperature. Potassium carbonate (27.6 g; 0.20 mol) was added to the mixture, then ethyl bromide (18.0 g; 0.165 mol) was added at a temperature not higher than 35 °C while stirring and cooling. The mixture was stirred at 30 - 35 °C for 5 h, then cooled to below 10 °C, diluted with water (240 ml) and stirred at 0 - 10 °C for 2 h. The product was collected, washed with water (2x100 ml) and dried in vacuum at 40 °C until constant weight to obtain the product (26.32 g; 90.4 percent; HPLC purity: 99.8 A percent).
86.5% With potassium carbonate In N,N-dimethyl-formamide at 25℃; for 4 h; The compound of formula 1 0 · 25mol, DMF 400mL, 0 · 25mol potassium carbonate and 1-bromoethane was added 0 · 30mol 1L 4-neck flask, 25 ° C reaction 4h. The reaction mixture was poured into 600mL water, stirred, and extracted with EA (100 ml x 3), the combined organic phase was washed with saturated brine (100mLXl), dried over anhydrous magnesium sulfate, filtered, and the solvent was evaporated under reduced pressure to give a white solid. Slurried with 100mL hexane 10min, filtered, the filter cake was dried in vacuo at 40 ° C for 5h, to give a white solid, 42g a yield of 86.5percent.
Reference: [1] Patent: WO2017/59040, 2017, A1, . Location in patent: Paragraph 0078
[2] European Journal of Organic Chemistry, 2006, # 17, p. 4044 - 4054
[3] Organic Letters, 2017, vol. 19, # 11, p. 2877 - 2880
[4] Patent: CN105622380, 2016, A, . Location in patent: Paragraph 0044; 0045; 0046; 0047
[5] Patent: US2007/259868, 2007, A1, . Location in patent: Page/Page column 16
[6] Patent: US2008/103168, 2008, A1, . Location in patent: Page/Page column 18-19
  • 2
  • [ 6100-74-9 ]
  • [ 75-03-6 ]
  • [ 31526-71-3 ]
YieldReaction ConditionsOperation in experiment
92.6% With potassium carbonate In N,N-dimethyl-formamide at 30 - 35℃; for 5 h; Purified compound II (29.9 g; 0.18 mol) was dissolved in dimethylformamide (90 ml) at room temperature. Potassium carbonate (34.8 g; 0.25 mol) was added to the mixture, and then ethyl iodide (31.2 g; 16.1 ml; 0.20 mol) was added at a temperature not higher than 35 °C while stirring and cooling. The mixture was stirred at 30 - 35 °C for 5 h, then cooled to below 10 °C, diluted with water (360 ml) and stirred at 0 - 10 °C for 2 h. The product was collected, washed with water (2x100 ml) and dried in a vacuum at 40 °C until constant weight to obtain the product (32.37 g; 92.6 percent; HPLC purity: 99.9 percent).
Reference: [1] Patent: WO2017/59040, 2017, A1, . Location in patent: Paragraph 0077
  • 3
  • [ 927201-95-4 ]
  • [ 31526-71-3 ]
Reference: [1] Patent: WO2007/20046, 2007, A1, . Location in patent: Page/Page column 44
  • 4
  • [ 1131-62-0 ]
  • [ 31526-71-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 3, p. 186 - 188
[2] Organic Letters, 2017, vol. 19, # 11, p. 2877 - 2880
[3] Patent: WO2017/59040, 2017, A1,
[4] Patent: WO2017/59040, 2017, A1,
  • 5
  • [ 1117-96-0 ]
  • [ 6100-74-9 ]
  • [ 31526-71-3 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1982, vol. 30, # 5, p. 1567 - 1573
  • 6
  • [ 17600-72-5 ]
  • [ 108-24-7 ]
  • [ 31526-71-3 ]
  • [ 75665-89-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2003, vol. 1, # 9, p. 1560 - 1564
  • 7
  • [ 2651-55-0 ]
  • [ 31526-71-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 3, p. 186 - 188
  • 8
  • [ 82613-08-9 ]
  • [ 31526-71-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 3, p. 186 - 188
  • 9
  • [ 64-67-5 ]
  • [ 6100-74-9 ]
  • [ 31526-71-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 3, p. 186 - 188
  • 10
  • [ 17600-72-5 ]
  • [ 75-36-5 ]
  • [ 31526-71-3 ]
  • [ 75665-89-3 ]
Reference: [1] Yakugaku Zasshi, 1928, vol. 48, p. 168[2] Yakugaku Zasshi, 1929, vol. 49, p. 49[3] Chem. Zentralbl., 1929, vol. 100, # I, p. 1112,2978
[4] Yakugaku Zasshi, 1929, vol. 49, p. 49[5] Chem. Zentralbl., 1929, vol. 100, # I, p. 2978
[6] Yakugaku Zasshi, 1928, vol. 48, p. 168[7] Yakugaku Zasshi, 1929, vol. 49, p. 49[8] Chem. Zentralbl., 1929, vol. 100, # I, p. 1112,2978
  • 11
  • [ 31526-71-3 ]
  • [ 608141-43-1 ]
Reference: [1] Patent: CN105622380, 2016, A,
  • 12
  • [ 31526-71-3 ]
  • [ 608141-42-0 ]
Reference: [1] Patent: CN104744323, 2016, B,
[2] Patent: WO2017/46319, 2017, A1,
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