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CAS No. : | 96835-17-5 | MDL No. : | MFCD08702763 |
Formula : | C8H14O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BCXINTIRMSZYKA-UHFFFAOYSA-N |
M.W : | 158.20 | Pubchem ID : | 13467581 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.88 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.83 |
TPSA : | 35.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.7 cm/s |
Log Po/w (iLOGP) : | 2.22 |
Log Po/w (XLOGP3) : | 0.79 |
Log Po/w (WLOGP) : | 0.98 |
Log Po/w (MLOGP) : | 0.69 |
Log Po/w (SILICOS-IT) : | 1.54 |
Consensus Log Po/w : | 1.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.12 |
Solubility : | 12.0 mg/ml ; 0.0758 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.12 |
Solubility : | 12.1 mg/ml ; 0.0764 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.25 |
Solubility : | 8.98 mg/ml ; 0.0568 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.93 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P270-P301+P312-P330 | UN#: | |
Hazard Statements: | H302 | Packing Group: | |
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 |
---|---|---|
96% | Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 1 h; Stage #2: With water; sodium hydroxide In tetrahydrofuran; ethyl acetate for 0.5 h; |
Ethyl tetrahydro-2H-pyran-4-carboxylate (5.0 g, 34.7 mmol) was added to a stirred solution of LiAlH4 (4.0 g, 104 mmol) in THF (100 mE) at 0° C. and the reaction mixture was stirred for 1 h. Ethyl acetate (20 mE) was added dropwise to the reaction mixture followed by addition of 10percent aq.NaOH and the resulting mixture was stirred for additional 30 mm. Reaction mass was filtered through Celite and the filtrate was concentrated under reduced pressure to give (tetrahydro-2H-pyran-4-yl)methanol (9) as a colorless oil. Yield (3.9 g, 96percent); ‘H NMR (400 MHz, DMSO-d5) δ 4.46 (bs, 1H), 3.82 (dd, J=i0.8, 8.0 Hz, 2H), 3.25-3.22 (m, 4H), 1.62-1.52 (m, 3H), 1.18-1.04 (m, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With lithium iodide In N,N-dimethyl-formamide | 1. Alternative Preparation of a Compound of Formula (8) where R 1 and R 2 taken together with the Carbon to which they are attached represent Tetrahydropyran To a solution of tetrahydropyran-4,4-dicarboxylic acid diethyl ester (400 mg, 1.74 mmol) in N,N-dimethylformamide (4 ml), was added lithium iodide (1.16 g, 8.66 mmol), followed by sodium cyanide (94 mg, 1.91 mmol). The mixture was heated at 130°C for 7 hours, 140°C for 25 hours, after which GC analysis indicated the reaction to be >95percent complete. The mixture was partitioned between 33percent diethyl ether/hexanes (100 ml) and brine (25 ml). The organic layer was washed with additional brine (25 ml), dried (MgSO4) and concentrated in vacuoto afford the tetrahydropyran-4-carboxylic acid ethyl ester (253 mg, 92percent). Note: |
92% | With lithium iodide In N,N-dimethyl-formamide | 1. To a solution of tetrahydropyran-4,4-dicarboxylic acid diethyl ester (400 mg, 1.74 mmol) in N,N-dimethylformamide (4 mL), was added lithium iodide (1.16 g, 8.66 mmol), followed by sodium cyanide (94 mg, 1.91 mmol). The mixture was heated at 130° C. for 7 hours, 140° C. for 25 hours, after which GC analysis indicated the reaction to be >95percent complete. The mixture was partitioned between 33percent diethyl ether/hexanes (100 mL) and brine (25 mL). The organic layer was washed with additional brine (25 mL), dried (MgSO4) and concentrated in vacuo to afford the tetrahydropyran-4-carboxylic acid ethyl ester (253 mg, 92percent). Note: |
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