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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 6850-65-3 | MDL No. : | MFCD00042624 |
Formula : | C6H13NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IMLXLGZJLAOKJN-UHFFFAOYSA-N |
M.W : | 115.17 | Pubchem ID : | 81293 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 32.71 |
TPSA : | 46.25 Ų |
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) : | -7.05 cm/s |
Log Po/w (iLOGP) : | 1.41 |
Log Po/w (XLOGP3) : | -0.06 |
Log Po/w (WLOGP) : | 0.25 |
Log Po/w (MLOGP) : | 0.21 |
Log Po/w (SILICOS-IT) : | 0.39 |
Consensus Log Po/w : | 0.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.52 |
Solubility : | 35.1 mg/ml ; 0.305 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.46 |
Solubility : | 39.9 mg/ml ; 0.347 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.1 |
Solubility : | 92.3 mg/ml ; 0.802 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.91 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P264-P270-P271-P272-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 | UN#: | 3077 |
Hazard Statements: | H302-H314-H317-H410 | Packing Group: | Ⅲ |
GHS Pictogram: |
* 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 |
---|---|---|
81% | for 0.0833333 h; Heating | 4-Amino-cyclohexanol (2.627 g, 22.81 mmol) and 1,3-Dioxo-1,3-dihydro-isoindole-2-carboxylic acid ethyl ester (5 g, 22.81 mmol) were placed in a large test-tube and heated with a heat gun until both had melted and then for an additional 5 minutes. The resulting solution was allowed to cool and a solid formed. This solid was transferred to a flask, taken up in CH2Cl2 and purified via chromatography (75percent EtOAc/Hex) to give 4.57 g of 2-(4-Hydroxy-cyclohexyl)-isoindole-1,3-dione (81percent yield). LCMS (m/z): M+H+MeCN=287.1. |
56.82% | With potassium carbonate In water at 20℃; for 2 h; | [00486] To a solution of ethyl 1 ,3-dioxoisoindoline-2-carboxylate (1 .67 g, 7.19 mmol) in water (16 mL) was added 4-aminocyclohexanol (1 .31 g, 8.63 mmol), followed by K2CO3 (1 .59 g, 1 1 .5 mmol). The mixture was stirred at room temperature for 2 h. TLC (PE: EA = 1 :1 ) showed the reaction was complete. The mixture was filtered and the solid was dried under vacuum to give 2-(4- hydroxycyclohexyl)isoindoline-1 ,3-dione (1 g, 56.82percent) as a brown solid. |
56.82% | at 20℃; for 2 h; | To a solution of ethyl 1,3-dioxoisoindoline-2-carboxylate (1.67 g, 7.19 mmol) in water (16 mL) was added 4-aminocyclohexanol (1.31 g, 8.63 mmol), followed by K2CO3 (1.59 g, 11.5 mmol). The mixture was stirred at room temperature for 2 h. TLC (PE:EA=1:1) showed the reaction was complete. The mixture was filtered and the solid was dried under vacuum to give 2-(4-hydroxycyclohexyl)isoindoline-1,3-dione (1 g, 56.82percent) as a brown solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃; for 4 h; Inert atmosphere | To a solution of di-tert-butyl dicarbonate (4.087 mL, 21.01 mmol) and diisopropylethylamine (2.87 mL, 17.4 mmol) in THF (60 mL) was added (1R,4R)-4-aminocyclohexanol (2.00 g, 17.4 mmol) and was stirred at rt for 4h. The reaction was concentrated to dryness and the residue was dried under reduced pressure to yield the title Compound as a white solid (3.49 g, 87.0percent yield), which was used without further purification. |
79% | With triethylamine In tetrahydrofuran at 20℃; | To a solution of 4-aminocyclohexanol (23 g, 0.2 mol) and Et3N (60 g, 0.6 mol) in THF (230 mL) was added (Boc)20 (87 g, 0.4 mol). The resulting solution was stirred at r.t. overnight. The solvent was removed under reduced pressure and the residue was extracted with EtOAc (3 x 200 mL). The combined organic layers were washed with water (2 x 200 mL) and brine (200 mL), dried over anhydrous Na2SC>4 and concentrated. The residue was purified by column chromatography on silica gel using DCM/ MeOH (V:V, 20: 1) to afford the desired product as a white solid (34 g, 79percent yield). MS: 216.2 (M+l)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With triethylamine In tetrahydrofuran | Step A: Tert-butyl 4-hydroxycyclohexylcarbamate To a solution of 4-aminocyclohexanol (23 g, 0.2 mol) and Et3N (60 g, 0.6 mol) in THF (230 mL) was added (Boc)2O (87 g, 0.4 mol). The resulting solution was stirred at r.t. overnight. The solvent was removed under reduced pressure and the residue was extracted with EtOAc (3*200 mL). The combined organic layers were washed with water (2*200 mL) and brine (200 mL), dried over anhydrous Na2SO4 and concentrated. The residue was purified by column chromatography on silica gel using DCM/MeOH (V:V, 20:1) to afford the desired product as a white solid (34 g, 79percent yield). MS: 216.2 (M+1)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With sodium hydrogencarbonate In acetonitrile | A. 4-(N-Boc-amino)-1-cyclohexanol To a stirred solution of 4-aminocyclohexan-1-ol (5.00 g, 43.4 mmol) in sat. aq. NaHCO3 (40 ml) was added (Boc)2 O (9.47 g, 43.4 mmol) in CH3 CN (20 ml) at ice-bath cooling. The reaction mixture was stirred at room temperature for 24 h. Diluted with water (100 ml), the mixture was extracted with AcOEt (100 ml*4). The combined extracts were washed with brine, dried and concentrated in vacuo to afford a white crystalline solid (8.46 g, 91percent yield). 1 H-NMR (CDCl3): δ4.44-4.22 (m, 1H), 3.68-3.52 (m, 1H), 3.51-3.31 (m, 1H), 2.08-1.89 (m, 4H), 1.44 (s, 9H), 1.50-1.07 (m, 4H). |
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