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CAS No. : | 233764-32-4 | MDL No. : | MFCD14706208 |
Formula : | C7H15NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KUKASNZJTIKRMH-UHFFFAOYSA-N |
M.W : | 129.20 | Pubchem ID : | 18331273 |
Synonyms : |
|
Num. heavy atoms : | 9 |
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 : | 37.56 |
TPSA : | 46.25 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) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 1.61 |
Log Po/w (XLOGP3) : | 0.12 |
Log Po/w (WLOGP) : | 0.64 |
Log Po/w (MLOGP) : | 0.57 |
Log Po/w (SILICOS-IT) : | 0.77 |
Consensus Log Po/w : | 0.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.72 |
Solubility : | 24.8 mg/ml ; 0.192 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.65 |
Solubility : | 29.1 mg/ml ; 0.225 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.72 |
Solubility : | 24.6 mg/ml ; 0.191 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.11 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | 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 |
---|---|---|
100% | With 5% Pd/C; hydrogen In methanol at 20℃; | Step 4: synthesis of 4-amino-i -methylcyclohexanol A solution of 4-(benzylamino)-i-methylcyclohexanol (4.9 g, 22.3 mmol) in MeOH (150 mL) was stilTed with 7percent Pd/C (700 mg) under H2 atmosphere at RT overnight. The resulting mixture was filtered to remove Pd/C and the filtrate was concentrated in vacuo to afford a white solid (2.9 g, quantitive yield) which was used in the next step directly. |
100% | With 5% Pd/C; hydrogen In methanol at 20℃; | Step 4: synthesis of 4-amino-1-methylcyclohexanol A solution of 4-(benzylamino)-1-methylcyclohexanol (4.9 g, 22.3 mmol) in MeOH (150 mL) was stirred with 7percent Pd/C (700 mg) under H2 atmosphere at RT overnight. The resulting mixture was filtered to remove Pd/C and the filtrate was concentrated in vacuo to afford a white solid (2.9 g, quantitative yield) which was used in the next step directly. |
100% | With 5% Pd/C; hydrogen In methanol at 20℃; | A solution of 4-(benzylamino)-1-methylcyclohexanol (4.9 g, 22.3 mmol) in MeOH (150 mL) was stirred with 7percent Pd/C (700 mg) under H2 atmosphere at RT overnight. The resulting mixture was filtered to remove Pd/C and the filtrate was concentrated in vacuo to afford a white solid (2.9 g, quantitative yield) which was used in the next step directly. |
83% | With hydrogen In ethanol at 20℃; for 31 h; | Step 2: Synthesis of 4-amino-1-methylcyclohexanol [628] 4-(Benzylamino)-1-methylcyclohexanol (335 mg, 1.53 mmol) was dissolved in EtOH (7.95 ml), followed by addition of Pd (10 wtpercent on activated carbon, 35 mg), and then the resulting liquid was stirred at room temperature under hydrogen stream for 31 hours. The resulting reaction liquid was filtered, concentrated under reduced pressure, and dried under vacuum, to obtain 164 mg of white solid (83 percent).[629] |
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