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CAS No. : | 690261-64-4 | MDL No. : | MFCD21604113 |
Formula : | C9H14ClN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UHKXHOSBSOOQIF-UHFFFAOYSA-N |
M.W : | 199.68 | Pubchem ID : | 56965759 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.79 |
TPSA : | 37.81 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.7 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.15 |
Log Po/w (WLOGP) : | 1.36 |
Log Po/w (MLOGP) : | 0.7 |
Log Po/w (SILICOS-IT) : | 1.73 |
Consensus Log Po/w : | 0.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.08 |
Solubility : | 1.67 mg/ml ; 0.00835 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.54 |
Solubility : | 5.78 mg/ml ; 0.0289 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.85 |
Solubility : | 0.281 mg/ml ; 0.00141 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.7 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 hydrogenchloride In 1,4-dioxane at 20℃; for 2.25 h; | The N-t-butoxycarbonylpiperidine prepared in Step A (4.64 g, 17.6 mmol) was dissolved in 4 N HC1 in dioxane (50 ML) and stirred at rt for 2.25 h. The reaction mixture was concentrated to afford 4.16 g of piperidine hydrochloride (100percent) which required no further purification. 1H NMR (500 MHz, CD30D) : 8 8.95 (d, J = 5. 5 Hz, 2H), 7.60 (t, J = 5. 0 Hz, 1H), 3.53 (dt, J = 13, 3.5 Hz, 2H), 3.35 (tt, J = 4.0, 11.0 Hz, 1H), 3.20 (br t, J = 13.8 Hz, 2H), 2.30 (br d, J = 14.0 Hz, 2H), 2.11-2. 20 (m, 2H); ESI-MS calc. for C9H13N3 : 163; Found: 164 (M+H). |
100% | With hydrogenchloride In 1,4-dioxane at 20℃; for 2.25 h; | The N-T-BUTOXYCARBONYLPIPERIDINE prepared in Step A (4.64 g, 17.6 mmol) was dissolved in 4 N HCI in dioxane (50 mL) and stirred at room temperature for 2.25 h. The reaction mixture was concentrated to afford 4.16 g of piperidine hydrochloride (100percent) which required no further PURIFICATION. H NMR (500 MHz, CD30D) : 8 8.95 (d, J = 5.5 Hz, 2H), 7.60 (t, J = 5.0 Hz, 1H), 3.53 (dt, J = 13,3. 5 Hz, 2H), 3.35 (tt, J = 4.0, 11.0 Hz, 1H), 3.20 (br t, J = 13.8 Hz, 2H), 2.30 (br d, J = 14.0 Hz, 2H), 2.11-2. 20 (m, 2H); ESI-MS calc. for C9H13N3 : 163; Found: 164 (M+H). |
100% | With hydrogenchloride In 1,4-dioxane at 20℃; for 2.25 h; | Step B; The N-t-butoxycarbonylpiperidine prepared in Step A (4.64 g, 17.6 mmol) was dissolved in 4 N HCl in dioxane (50 mL) and stirred at room temperature for 2.25 h. The reaction mixture was concentrated to afford 4.16 g of piperidine hydrochloride (100percent) which required no further purification. 1H NMR (500 MHz, CD3OD): δ 8.95 (d, J=5.5 Hz, 2H), 7.60 (t, J=5.0 Hz, 1H), 3.53 (dt, J=13, 3.5 Hz, 2H), 3.35 (tt, J=4.0, 11.0 Hz, 1H), 3.20 (br t, J=13.8 Hz, 2H), 2.30 (br d, J=14.0 Hz, 2H), 2.11-2.20 (m, 2H); ESI-MS calc. for C9H13N3: 163; Found: 164 (M+H). |
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