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CAS No. : | 702-79-4 | MDL No. : | MFCD00074755 |
Formula : | C12H20 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CWNOIUTVJRWADX-UHFFFAOYSA-N |
M.W : | 164.29 | Pubchem ID : | 12800 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.94 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.02 cm/s |
Log Po/w (iLOGP) : | 2.79 |
Log Po/w (XLOGP3) : | 4.62 |
Log Po/w (WLOGP) : | 3.61 |
Log Po/w (MLOGP) : | 5.0 |
Log Po/w (SILICOS-IT) : | 3.55 |
Consensus Log Po/w : | 3.92 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.77 |
Solubility : | 0.028 mg/ml ; 0.00017 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.35 |
Solubility : | 0.00742 mg/ml ; 0.0000451 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.93 |
Solubility : | 0.193 mg/ml ; 0.00117 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.0 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P210-P403+P235 | UN#: | 3295 |
Hazard Statements: | H225 | 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 |
---|---|---|
100% | at 90℃; for 1 h; Inert atmosphere | General procedure: To a solution of thiocarbonate 5g (107 mg, 0.200 mmol) in CPME (0.5 mL) were added dropwise a solution of n-Bu3SnH (75.7 mg, 0.260 mmol) and AIBN (6.6 mg, 0.040 mmol) in CPME (1.5 mL) with a syringe pump over 30 min at 90 °C. The resultant mixture was stirred at 90 °C for 30 min and concentrated. The residue was purified by 10percent w/w K2CO3-silica gel flash column chromatography (hexane→hexane/EtOAc=100/1→50/1→20/1) to give the cis-fused cyclized product 6g (53.6 mg, 0.140 mmol, 70percent) and 2.8:1 mixture of cis and trans-fused diastereomers (22.0 mg, 0.0572 mmol, 29percent). These isomers were separated by the repeated column chromatography for spectral analysis.#10; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | Autoclave | Example 2 [0041] A reaction was carried out under substantially the same conditions as those in Example 1 except that HF and BF3 recovered in Example 1 were used. The yield of 1,3-dimethyladamantane was 75percent, and deactivation of the catalysts was not observed. Like in Example 1, no high boiling point compound was observed. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | at 100℃; for 4 h; Autoclave | Example 1 [0040] PHA was subjected to an isomerization reaction by use of a Hastelloy autoclave having a capacity of 0.5 L and including an electromagnetic stirring device, a heating device, a gas and liquid supply opening and a reaction product discharge opening. 50 g (2.5 mol) of HF produced by Morita Chemical Industries Co., Ltd. and 100 g (0.6 mol) of PHA were put to a reactor, and 16 g (0.24 mol) of BF3 produced by Stella Chemifa Corporation was supplied. Then, these substances were heated to a temperature of 100° C. by the heating device with no solvent, and stirred for 4 hours while the temperature was kept at 100° C. The reaction product solution was sampled. The yield of 1,3-dimethyladamantane was 77percent with respect to PHA as the material. The yield of 1-ethyladamantane as an intermediate was 15percent with respect to PHA as the material, while no high boiling point compound was observed. Then, as a result of being left still, the reaction product solution was divided into two layers, namely, an organic layer containing 1,3-dimethyladamantane and a catalyst layer. The catalyst layer was obtained by liquid-liquid separation. The separated catalyst layer was supplied to a distillation tower in which heptane was circulated. As a result, almost all the amount of BF3 was recovered from a top part of the tower, and almost all the amount of HF was recovered from a condenser in the top part of the tower. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With aluminum (III) chloride; bromine In 1,2-dichloro-ethane at 15℃; | A) 59.9 g (0.345 mol) of bromine,Anhydrous aluminum trichloride 10 g (0.075 mol)1,2-dichloroethane (37.8 g) was added to the reactor to stir well;B) heating the reaction solution A to 15 ° C;C) 50 g (0.3 mol) of 1,3-dimethyladamantane was added to the mixture obtained in the step (b) to obtain a reaction mixtureIn the liquid B, the reaction process with 5percent sodium hydroxide solution absorption;D) Add 400 g of saturated sodium bisulfite solution to the reaction solution B until the red color in the reaction solution completely disappeared,The organic phase C and the water phase D;E) The organic phase C was washed with 400 g of water and the washed organic phase C was dried with 20 g of anhydrous sodium sulfate;F) the organic phase C obtained in step (e) is distilled off to obtain the crude product E;G) crude product E was distilled under reduced pressure to give 1-bromo-3,5-dimethyl adamantane, yield 92percent, gas chromatography purity ≥ 99percent. |
85% | at 150℃; for 3 h; Sealed tube; Inert atmosphere | General procedure: The reactions were carried out in glass ampoules (20 mL) or in a pressure microreactor of stainless steel (17 mL). The results of parallel experiments were identical. Into the microreactor (ampoule) in an argon atmosphere was charged 0.3 mmol of Fe(acac)3, 10 mmol of initial adamantane, 10 mmol of CBr4, and 150 mmol of CH2Br2. The reactor was hermetically closed (the ampoule was sealed) and heated while stirring. On the completion of the reaction the reactor (ampoule) was cooled to room temperature, opened, the solvent was distilled off, the residue was crystallized from hexane or ethanol. Yields are given in respect to converted adamantane (adamantine derivatives) (GLC procedure, internal reference decene; correction factor for adamantane 1.09, for bromoadamantane 1.53). The structure of compounds obtained was proved by comparison with known samples and published data. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
12.8 g | at 25 - 45℃; | Into 1,3-dimethyladamantane (10grams), sulphuric acid (56ml) added andslowly acetonitrile (37 .5rnl) was added at .25°C-45°C. The reaqtion mixturewas stirred at 25°C-45°C. The water was added in reaction mixture at 200C-300C. Then filtration followed by water washing to get ihe wet cake of titlecompound.Yield: 15.06grams wet cake (12.8grams on dried basis)Purity by GC: 99.50percentWater content (moisture): 15percentw jw |
59.9 g | With sulfuric acid In <i>tert</i>-butyl alcohol at 60℃; for 20 h; | 1,3-dimethyl adamantane 50g three-necked flask 1L, acetonitrile 254 mL, was charged with t- butanol 28.2 g, heating at 60 ° C., 895 g sulfuric acid It was slowly added dropwise over a period of 2 hours. It was heated 18 hours at 60 ° C. After the dropwise addition. The reaction was poured into ice-cold water, and extracted with dichloromethane 700 mL. The organic layer was washed with water, and recrystallized from hexane 300mL After concentration under reduced pressure to give 1-acetamido-3,5-dimethyl adamantane 59.9 g. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | Stage #1: at 0 - 5℃; Stage #2: at 55 - 60℃; for 2 h; Stage #3: With ammonia In dichloromethane; water at 0 - 25℃; |
Example 1 300 g (1.83 mol) of 1,3-dimethyladamantane (1,3-DMA) and 900 ml of sulfuric acid 96percent (16.2 mol) are mixed and cooled to 0°C to 5°C. 84 ml (1.20 mol) of nitric acid 65percent are added under vigorous stirring over a time period of 4.5 hours, keeping the temperature between 0°C to 5°C. Stirring is continued overnight at that temperature. This solution is concurrently added together with 180 ml of formamide (4.53 mol) into a vessel precharged with sulfuric acid 96percent (150 ml) preheated to 55 - 60°C, over the time period of two hours, keeping the internal temperature at T = 55°C - 60°C. After completion of the formylation, the mixture is cooled to 5°C and quenched into a cold solution (0°C), containing water (720 ml), aqueous ammonia 30percent (480 ml) and dichloromethane (900 ml), while keeping the temperature below 25°C. The aqueous acidic layer is re-extracted with 450 ml of dichloromethane. The combined organic layers are washed three times with 600 ml water. With the last washing the pH is corrected to 8 to 9 using aqueous ammonia. N-Formyl-1-amino-3,5-dimethyladamantane is obtained as a solution in dichloromethane, which can be used in the subsequent step. Solvent removal gives 360 g of N-Formyl-1-amino-3,5-dimethyladamantane (NFORM) (yield 95percent). The purity as measured by GC is 98percent. |
89.3% | Stage #1: at 0℃; Stage #2: at 0 - 20℃; |
EXAMPLE 1 Synthesis of 1-formamido-3,5-dimethyladamantane In sequence, 4 mL 65percent technical nitric acid and then within three hours 50 mL 98percent technical sulfuric acid are added to 6.572 g (40 mmol) 1,3-dimethyladamantane at 0 ° C. It is stirred over night at 0 °C. and the mixture is poured at 0 ° C. onto 100 mL formamide in a round bottom flask which is provided with a drying tube. This mixture is stirred for 30 min at 0 ° C. and for 90 min at room temperature and 200 mL dichloromethane and 200 mL water are added. After phase separation, the organic phase is washed with water and 2 percent NaHCO3-solution, is dried, over Na2SO4 and is freed from solvents at the rotary evaporator. The remaining oil is chromatographically purified (SiO2, CHCl3/acetone (20:1), Rf=0.39). 7.41 g (89.3percent) of the formamide are obtained as a nearly colourless solid. 1H-NMR (CDCl3, TMS, 400.13 MHz): δ=0.87 ppm, s, 6 H; 1.15 ppm, s, 2 H; 1.2-1.35ppm, m, 4H; 1.35-1.55ppm, m, 4H; 1.65-1.78ppm, m, 2H; 2.10 -2.27 ppm, m, 1 H; 5.90 and 7.21 ppm; each br., s, 1 H; 8.02, 8.20 and 8.27 ppm, each s., 1 H. 13C-NMR (CDCl3, TMS, 100.61 MHz): δ=29,46, 30.01, 32.00, 40.21, 41.85, 47.63, 49.94, 51.83, 160.15/162.24 ppm. MS: m/z=207 (M+), 192, 150, 136, 106, 91, 79. |
[ 826-45-9 ]
Bicyclo[2.2.2]octane-1,4-diyldimethanol
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