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type | HazMat fee |
Excepted Quantity | Free |
Inaccessible (Haz class 6.1), Domestic | USD 41.00 |
Inaccessible (Haz class 6.1), International | USD 64.00 |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 83.00 |
Accessible (Haz class 3, 4, 5 or 8), International | USD 133.00 |
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CAS No. : | 2985-57-1 | MDL No. : | MFCD10698711 |
Formula : | C16H26O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 234.38 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.62 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 76.69 |
TPSA : | 20.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -3.02 cm/s |
Log Po/w (iLOGP) : | 3.56 |
Log Po/w (XLOGP3) : | 6.64 |
Log Po/w (WLOGP) : | 5.08 |
Log Po/w (MLOGP) : | 4.37 |
Log Po/w (SILICOS-IT) : | 5.13 |
Consensus Log Po/w : | 4.96 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.14 |
Solubility : | 0.00168 mg/ml ; 0.00000719 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.87 |
Solubility : | 0.0000319 mg/ml ; 0.000000136 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -5.86 |
Solubility : | 0.000324 mg/ml ; 0.00000138 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 1.74 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P201-P202-P260-P264-P273-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P308+P313-P391-P405-P501 | UN#: | 2430 |
Hazard Statements: | H314-H361-H410 | Packing Group: | Ⅲ |
GHS Pictogram: |
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* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | Stage #1: 1-(4-hydroxy-phenyl)-decan-1-one With hydrazine hydrate In diethylene glycol dimethyl ether at 250℃; for 2h; Stage #2: With potassium hydroxide In diethylene glycol dimethyl ether at 190℃; for 4h; | 4-Decylphenyl 2,3-dihydroxybenzoate ( B7 ) Phenol (1.83 g, 19.5 mmol) was added to decanoyl chloride (4.08 g, 21.4 mmol) , stirred at 80 until bubbles were stopped, aluminum trichloride (2.85 g, 21.4 mmol) was added, reflux was performed at 130 for 1 h. When cooled to room temperature, 1 M HCl solution was added to the mixture slowly to quench the reaction, then ethyl acetate was added for dilution, the organic phase was washed with 1 M HCl, saturated NaHCO3 and saturated NaCl successively, and dried with anhydrous Na2SO4. Rotary evaporation was conducted to remove solvent to obtain intermediate (7) as white solid .The product is not purified and characterized, and is directly used for the next step. The intermediate (7) (0.24 g, 0.96 mmol) and hydrazine hydrate (1 ml) were added to diethylene glycol (6 mL), which was stirred at 250 for 2 h and cooled to room temperature. Potassium hydroxide (0.27 g, 4.80 mmol) was added and stirred at 190 for 4 h to remove the excess hydrazine hydrate. When cooled to room temperature, water (27 mL) was added for dilution, and washed twice with ethyl acetate. The water layer was adjusted to acidic with concentrated hydrochloric acid, and extracted three times with ethyl acetate. The combined organic phase was dried with anhydrous Na2SO4 , then filtered and concentrated in vacuo, the crude material was purified by flash chromatography to afford the intermediate (8) as white solid (185 mg, 82%). 1H NMR (400 MHz, DMSO-d6): δ 9.15 (s, 1H), 6.98 (d, J = 8.0 Hz, 2H), 6.68 (d, J = 8.0 Hz, 2H), 2.47 (t, J = 7.4 Hz, 2H), 1.57-1.47 (m, 2H), 1.34-1.22 (m, 14H), 0.88 (t, J = 6.8 Hz, 3H). |
71% | With hydrogenchloride; mercury; zinc | |
With hydrogenchloride; amalgamated zinc |
With hydrogenchloride; amalgamated zinc | ||
With hydrogenchloride; mercury; zinc In ethanol | ||
With potassium hydroxide; hydrazine hydrate 1.) diethylene glycol, reflux, 1h; 2.) reflux, 1h; Yield given. Multistep reaction; | ||
With hydrogenchloride; mercury; zinc In ethanol Heating; Yield given; | ||
Multi-step reaction with 2 steps 1: hydrazine hydrate / diethylene glycol / 2 h / Reflux 2: potassium hydroxide / diethylene glycol / 5 h / 20 - 200 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With nickel at 150℃; Hydrogenation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 10% 2: 12% | With potassium hydroxide In tetralin at 150℃; for 4h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
21.8% | With sodium hydroxide In methanol; water at 65℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dicyclohexyl-carbodiimide for 1h; Heating; | ||
With dmap; dicyclohexyl-carbodiimide In dichloromethane for 3h; Ambient temperature; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With cesium chloride; trichlorophosphate for 7h; Heating; | |
92% | With potassium chloride; trichlorophosphate for 7h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68.7% | With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran for 24h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: AlCl3 / nitrobenzene / 0.5 h / 50 °C 2: Zn-Hg, 5 N HCl / ethanol / Heating | ||
Multi-step reaction with 2 steps 1: AlCl3 / CH2Cl2 / 1.) 0 deg C, 30 min; 0 deg C, 30 min; 2.) room temperature, overnight 2: 1.) hydrazine hydrate, 2.) KOH / 1.) diethylene glycol, reflux, 1h; 2.) reflux, 1h | ||
Multi-step reaction with 3 steps 1: AlCl3 2: N2H4+H2O; KOH; phenol / weiteres Reagens: Diaethylenglykol 3: aqueous HI; acetic acid; acetic acid anhydride |
Multi-step reaction with 2 steps 1: (i), (ii) AlCl3, CS2 2: Zn-Hg, aq. HCl / ethanol | ||
Multi-step reaction with 4 steps 1: 70 - 75 °C 2: aluminum (III) chloride / 3.5 h / 20 - 100 °C 3: hydrazine hydrate / diethylene glycol / 2 h / Reflux 4: potassium hydroxide / diethylene glycol / 5 h / 20 - 200 °C | ||
Multi-step reaction with 2 steps 1.1: aluminum (III) chloride / 1 h / 130 °C 2.1: hydrazine hydrate / diethylene glycol dimethyl ether / 2 h / 250 °C 2.2: 4 h / 190 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 92 percent / POCl3, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C | ||
Multi-step reaction with 3 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 61 percent / NaH / tetrahydrofuran / 72 h / Heating 5: 90 percent / 10percent NaOH / 4 h / Heating | ||
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 92 percent / 10percent aq. NaOH / ethanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 92 percent / POCl3, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 61 percent / NaH / tetrahydrofuran / 72 h / Heating | ||
Multi-step reaction with 4 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 71 percent / NaH / tetrahydrofuran / 72 h / Heating 5: 96 percent / 10percent NaOH / 4 h / Heating | ||
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 96 percent / 10percent aq. NaOH / ethanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 92 percent / POCl3, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 71 percent / NaH / tetrahydrofuran / 72 h / Heating | ||
Multi-step reaction with 4 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 61 percent / NaH / tetrahydrofuran / 72 h / Heating 5: 91 percent / 10percent NaOH / 4 h / Heating | ||
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 91 percent / 10percent aq. NaOH / ethanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 92 percent / POCl3, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 61 percent / NaH / tetrahydrofuran / 72 h / Heating | ||
Multi-step reaction with 4 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 69 percent / NaH / tetrahydrofuran / 72 h / Heating 5: 89 percent / 10percent NaOH / 4 h / Heating | ||
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 89 percent / 10percent aq. NaOH / ethanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 92 percent / POCl3, KCl / 7 h / Heating 2: 88 percent / 18 h / 0 - 5 °C 3: 80 percent / LiN(iPr)2 / tetrahydrofuran / -78 °C 4: 69 percent / NaH / tetrahydrofuran / 72 h / Heating | ||
Multi-step reaction with 4 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 85 percent / SOCl2 2: 49 percent / AlCl3 / nitrobenzene 3: 71 percent / Zn(Hg), HCl | ||
Multi-step reaction with 5 steps 1: thionyl chloride / 60 °C / Reflux 2: 70 - 75 °C 3: aluminum (III) chloride / 3.5 h / 20 - 100 °C 4: hydrazine hydrate / diethylene glycol / 2 h / Reflux 5: potassium hydroxide / diethylene glycol / 5 h / 20 - 200 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 49 percent / AlCl3 / nitrobenzene 2: 71 percent / Zn(Hg), HCl | ||
Multi-step reaction with 3 steps 1: aluminum (III) chloride / 3.5 h / 20 - 100 °C 2: hydrazine hydrate / diethylene glycol / 2 h / Reflux 3: potassium hydroxide / diethylene glycol / 5 h / 20 - 200 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 90 percent / Me3SiBr / 1 h / 95 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 96 percent / 10percent aq. NaOH / ethanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) KH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 54 percent / Me3SiBr / 1 h / 95 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) KH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 66 percent / Me3SiBr / 1 h / 95 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) KH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 49 percent / Me3SiBr / 1 h / 95 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) KH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 71 percent / Me3SiBr / 1 h / 95 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) NaH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 97 percent / Me3SiBr / 1 h / 95 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) KH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 93 percent / 10percent aq. NaOH / ethanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) KH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) KH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 91 percent / 10percent aq. NaOH / ethanol / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 92 percent / POCl3, CsCl / 7 h / Heating 2: 89 percent 3: 78 percent / LDA / tetrahydrofuran; hexane / 1.) -78 deg C, 15 min, 2.) RT, overnight 4: 1.) KH / 1.) THF, RT, 1 h, 2.) THF, reflux, 3 d 5: 90 percent / 10percent aq. NaOH / ethanol / Heating |