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CAS No. : | 76272-56-5 | MDL No. : | MFCD07374273 |
Formula : | C9H18N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 154.25 | Pubchem ID : | - |
Synonyms : |
|
Chemical Name : | endo-3-Amine-9-methyl-9-azabicyclo[3,3,1]nonane |
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.67 |
TPSA : | 29.26 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) : | -6.63 cm/s |
Log Po/w (iLOGP) : | 2.02 |
Log Po/w (XLOGP3) : | 0.86 |
Log Po/w (WLOGP) : | 0.58 |
Log Po/w (MLOGP) : | 1.22 |
Log Po/w (SILICOS-IT) : | 0.61 |
Consensus Log Po/w : | 1.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.34 |
Solubility : | 7.08 mg/ml ; 0.0459 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.06 |
Solubility : | 13.5 mg/ml ; 0.0875 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.76 |
Solubility : | 27.1 mg/ml ; 0.176 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.1 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
With hydrogenchloride; triethylamine; In dichloromethane; | EXAMPLE 6 N-(Endo-9-methyl-9-azabicyclo[3,3,1]non-3-yl)-1-methylindazole-3-carboxamide monohydrochloride (E6) STR16 A stirred solution of 1-methylindazole-3-carboxylic acid chloride (0.77 g) in dichloromethane (50 ml) was treated with a solution of endo-9-methyl-9-azabicyclo[3,3,1]nonan-3-amine (0.7 g) and triethylamine (0.7 ml) in dichloromethane (30 ml). After 2 h, the reaction mixture was washed with saturated aqueous NaHCO3 (100 ml) and dried (K2 CO3). The oil remaining after evaporation of the solvent was purified by column chromatography (TLC-alumina, CHCl3) and treated with hydrogen chloride to give the title compound E6. m.p. 290°-292° C. 1 H NMR (270 MHz, CDCl3), delta8.30 (d, 1H), 7.50-7.20 (m, 4H), 4.80-4.50 (m, 1H), 4.12 and 4.10 (2-s, 3H), 3.75-3.55 (m, 2H), 2.99 and 2.91 (2-s, 3H), 2.82-2.40 (m, 4H), 2.20-2.00 (m, 2H), 1.90-1.60 (m, 4H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonium acetate; hydrogen; In ethanol; at 50℃; for 24h; | In the hydrogenation kettle, add 70g of 3-high tropinone oxime (V), Raney nickel 20g, ammonium acetate 36g, 600mL ethanol, control temperature 50 degrees, hydrogen pressure 22Kg / cm2for 24 hours.Remove the Raney nickel by filtration, concentrate to dryness, add 600ml of water to dissolve, add 700ml of 10mol / L sodium hydroxide aqueous solution, extract three times with 1.8L of dichloromethane, wash the organic phase once with 600ml of saturated saline, the organic phase Dry with anhydrous sodium sulfate.After dichloromethane was distilled off under reduced pressure, the residue collected 117-119 C by distillation to obtain 40 g of a mixture of I and Ia (I: Ia = 2.39: 1, FIG. 1), with a yield of 63%. |
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