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CAS No. : | 154307-84-3 | MDL No. : | MFCD28166286 |
Formula : | C6H12ClNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZWHYCCWEJZJLHW-FHAQVOQBSA-N |
M.W : | 181.62 | Pubchem ID : | 71605447 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 45.46 |
TPSA : | 69.56 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.83 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -2.01 |
Log Po/w (WLOGP) : | -0.39 |
Log Po/w (MLOGP) : | -2.71 |
Log Po/w (SILICOS-IT) : | -0.44 |
Consensus Log Po/w : | -1.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.37 |
Solubility : | 422.0 mg/ml ; 2.32 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.07 |
Solubility : | 2150.0 mg/ml ; 11.9 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.36 |
Solubility : | 421.0 mg/ml ; 2.32 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.39 |
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 |
---|---|---|
96% | With hydrogenchloride In water at 20 - 65℃; for 2 h; | Step 1 Hydrochloride of (2S,5S)-5-hydroxypiperidine-2-carboxylic acid (7) [0646] (2S,5S)-tert-Butyl 5-hydroxypiperidine-2-carboxylate (126.22g, 0.63 mol) described in Example 1 was gradually added into 5M hydrochloric acid (630 mL) at room temperature, followed by heating to 65 °C and stirring for 2 hours. Subsequently, the reaction solution was cooled to room temperature and the reaction solvent was concentrated under reduced pressure. The residue was dissolved in water (500 mL), and activated carbon (6.5 g) was added, followed by stirring at room temperature for 30 minutes. The activated carbon was filtered through Celite. Celite was washed twice with water (100 mL) and the filtrate was combined, followed by concentrating under reduced pressure. The residue (150 g) was ice-cooled, followed by inoculation and stirring. To the mixture was added dropwise acetone (650 mL) over 30 minutes, followed by stirring for 30 minutes. The deposited crystals were filtered off under an argon stream, followed by washing with acetone. After deliquoring and drying under vacuum overnight, 108.79 g of the title compound was afforded as a colorless powder crystal (yield 96percent). 1H NMR (400 MHz, D2O) δ 1.66-2.23 (m, 4H), 3.25 (d, J = 3.4 Hz, 1H), 3.38 (d, J = 3.4 Hz, 1H), 4.00 (dd, J = 11.7, 3.7 Hz, 1H), 4.22 (brs, 1H); MS m/z: 146 (M-HCl+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.6 g | With trifluoroacetic acid In dichloromethane at 20℃; for 1 h; | Step 1 TFA (5 mL, 64.9 mmol) was added to a solution of (2S,5S)-di-tert-butyl 5-hydroxypiperidine-1,2-dicarboxylate (1 g, 3.32 mmol) in DCM (5 mL) at RT, and the solution was stirred for 1 h upon which LCMS analysis indicated complete conversion (removal of Boc). The solution was concentrated in vacuo and the residue was then treated with 3 mL of aq. conc. HCl. The solution was stirred for 5 min upon which LCMS analysis indicated complete conversion (removal of tBu). The solution was concentrated in vacuo to afford (2S,5S)-5-hydroxypiperidine-2-carboxylic acid, HCl (0.6 g) as an oil. The yield was assumed to be 100percent. ESI-MS(+) m/z=146.2 (M+H) |
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