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CAS No. : | 68327-11-7 | MDL No. : | MFCD09834692 |
Formula : | C5H12ClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZFSXKSSWYSZPGQ-TYSVMGFPSA-N |
M.W : | 137.61 | Pubchem ID : | 12886906 |
Synonyms : |
|
Num. heavy atoms : | 8 |
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 : | 34.87 |
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) : | -6.87 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.38 |
Log Po/w (WLOGP) : | 0.66 |
Log Po/w (MLOGP) : | 0.21 |
Log Po/w (SILICOS-IT) : | 0.14 |
Consensus Log Po/w : | 0.28 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.93 |
Solubility : | 16.1 mg/ml ; 0.117 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.92 |
Solubility : | 16.7 mg/ml ; 0.121 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.2 |
Solubility : | 220.0 mg/ml ; 1.6 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.79 |
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 |
---|---|---|
79.2% | Stage #1: With hydrogen In methanol at 50℃; for 3 h; Stage #2: With hydrogenchloride In methanol; water |
To a 100-mL autoclave were added 15 g (70.7 mmol) of (R,R)-2-benzyloxycarbonylaminocyclopentanol and 0.3 g of 5percent palladium-carbon, then 45 mL of degassed methanol were added thereto in a nitrogen atmosphere and the mixture was stirred at 50°C for 3 hours under 2 MPa of hydrogen pressure. The palladium-carbon was filtered off using Celite and concentrated hydrochloric acid was added to filtrate until the pH reached 3. The aqueous layer was concentrated to give 7.9 g of the title compound (hydrochloride). The yield was 79.2percent |
70% | Stage #1: With potassium trimethylsilonate In tetrahydrofuran at 70℃; for 1 h; Stage #2: With hydrogenchloride In tetrahydrofuran; methanol; water |
Synthesis of (R,R)-2-aminocyclopentanol hydrochloride To a 30-mL flask were added 1 g (4.25 mmol) of (R,R)-2-benzyloxycarbonylaminocyclopentanol, 1.8 g (1.40 mmol) of potassium trimethylsilanolate (KOSiMe3) and 5 mL of tetrahydrofuran followed by stirring at 70°C for 3 hours. Methanol (5 mL) was added thereto and concentrated hydrochloric acid was added to filtrate until the pH reached 3. After evaporating the solvent, methanol was added thereto, the insoluble matters were filtered off and methanol was evaporated to give 0.40 g of the title compound (hydrochloride). The yield was 70.0percent |
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