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CAS No. : | 62788-60-7 | MDL No. : | MFCD24688439 |
Formula : | C10H16O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SAMPGRWOTZZICV-UHFFFAOYSA-N |
M.W : | 152.23 | Pubchem ID : | 10888101 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.9 |
TPSA : | 17.07 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) : | -5.36 cm/s |
Log Po/w (iLOGP) : | 2.13 |
Log Po/w (XLOGP3) : | 2.63 |
Log Po/w (WLOGP) : | 2.69 |
Log Po/w (MLOGP) : | 2.3 |
Log Po/w (SILICOS-IT) : | 3.14 |
Consensus Log Po/w : | 2.58 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.44 |
Solubility : | 0.552 mg/ml ; 0.00362 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.64 |
Solubility : | 0.35 mg/ml ; 0.0023 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.52 |
Solubility : | 0.464 mg/ml ; 0.00305 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.24 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 | UN#: | |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
7-spiro[4.5]decanone colorless liquid IR (D-ATR): ν=2940, 2870, 1708, 1444, 1310, 1226, 1174, 1020 cm-1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium tert-butylate; In tetrahydrofuran; | a) 7-Ethynyl-spiro[4.5]decan-7-ol (2) Acetylen was bubbled for 30 mn through a mixture of tBuOK (14.11 g, 125.8 mmol, 1.1 equiv) in THF (100 ml) cooled to 0 C. The resulting white suspension was diluted with more THF (50 ml) and treated with spiro[4.5]decan-7-one (1) (17.20 g, 113.2 mmol) added dropwise for 20 mn. The reaction mixture was stirred at room temperature for 3 h, treated with saturated NH4 Cl (500 ml) and extracted with MTBE (4*150 ml). The combined organic phases were washed with H2 O (6*70 ml) until neutral pH and dried over MgSO4. 16.90 g (84%) of crude product (2) was isolated as an orange oil that was used without further purification in the following step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79%; 23% | There was obtained 45.9 g of a mixture of 8-spiro[4.5]decen-7-one and 8-spiro[4.5]decen-7-ol. The mixture, 45.8 g, was combined with 50 ml of tetrahydrofuran and a catalytic amount of 10% palladium-on-carbon, and hydrogenated at 14 kg/cm2. After the catalyst was filtered off, the reaction mixture was concentrated under reduced pressure and purified by silica gel chromatography. There were obtained 30.85 g (yield 79%) of 7-spiro[4.5]decanone and 8.92 g (yield 23%) of 7-spiro[4.5]decanol. RRN 134 7-spiro[4.5]decanone (0434) colorless liquid (0435) IR (D-ATR): ν=2940, 2870, 1708, 1444, 1310, 1226, 1174, 1020 cm-1 (0436) 1H-NMR (600 MHz in DMSO-d6): (0437) δ=1.27-1.41 (4H, m), 1.52-1.58 (4H, m), 1.58-1.62 (2H, m), 1.72-1.77 (2H, m), 2.17 (2H, s), 2.21 (2H, t, J=6.4 Hz) ppm (0438) 13C-NMR (150 MHz in DMSO-d6): (0439) δ=23.18, 23.69 (2C), 35.74, 37.54 (2C), 40.52, 46.93, 52.49, 210.62 ppm (0440) GC-MS (EI): (m/z)+=41, 55, 67, 81, 94, 109, 123, 137, 152 (M+) RRN 137,140 7-spiro[4.5]decanol (0441) colorless solid (0442) IR (D-ATR): ν=3326, 2925, 2856, 1449, 1364, 1091, 1052, 1019 cm-1 (0443) 1H-NMR (600 MHz in DMSO-d6): (0444) δ=0.96-1.10 (3H, m), 1.22-1.38 (6H, m), 1.47-1.61 (6H, m), 1.73-1.79 (1H, m), 3.35-3.33 (1H, m), 4.33 (1H, OH, d, J=4.6 Hz) ppm (0445) 13C-NMR (150 MHz in DMSO-d6): (0446) δ=21.34, 23.22, 24.41, 34.89, 35.56, 36.57, 41.70, 43.15, 47.31, 66.74 ppm (0447) GC-MS (EI): (m/z)+=41, 55, 67, 79, 94, 107, 121, 138, 154 (M+) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | In tetrahydrofuran; at 20℃;Inert atmosphere; | With stirring under nitrogen atmosphere at room temperature, a mixture of 39.1 g of 7-spiro[4.5]decanone and 100 ml of tetrahydrofuran was added dropwise to a tetrahydrofuran solution of 0.502 mol methylmagnesium chloride (which had been prepared from 12.2 g of metallic magnesium, 500 ml of tetrahydrofuran and chloromethane). The mixture was stirred overnight at room temperature, after which a saturated ammonium chloride aqueous solution was added to stop the reaction. Through ordinary work-up of extraction, washing and drying, and subsequent concentration under reduced pressure, there was obtained 42.3 g (yield 95%) of the target compound, 7-methylspiro[4.5]decan-7-ol. This compound had a purity high enough to use in the subsequent step without further purification. RRN 144 7-methylspiro[4.5]decan-7-ol (0450) colorless solid (0451) IR (D-ATR): ν=3382, 2926, 2865, 1447, 1371, 1274, 1168, 1126, 962, 922 cm-1 (0452) 1H-NMR (600 MHz in DMSO-d6): (0453) δ=1.02-1.09 (1H, m), 1.05 (3H, s), 1.17-1.65 (15H, m), 3.76 (1H, OH, s) ppm (0454) 13C-NMR (150 MHz in DMSO-d6): (0455) δ=19.46, 22.94, 24.02, 31.58, 36.50, 36.93, 39.22, 41.32, 42.24, 49.77, 68.55 ppm |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With stirring under nitrogen atmosphere at -70 C., 12.0 g of dimethyl sulfoxide was added to a mixture of 14.4 g of oxalyl chloride and 100 ml of methylene chloride. Stirring was continued for 10 minutes. Below -55 C., a mixture of 8.72 g of 7-spiro[4.5]decanol and 20 ml of methylene chloride was added dropwise thereto, followed by stirring for 30 minutes at -70 C. After 50 g of triethylamine was added, the mixture was warmed up to -5 C. while stirring. The reaction mixture was poured into a saturated ammonium chloride aqueous solution, followed by ordinary work-up of extraction, washing and drying, and purification by silica gel chromatography. There was obtained 8.22 g (yield 96%) of 7-spiro[4.5]decanone. This compound was found to have identical spectroscopic characteristics with the former compound. |