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CAS No. : | 959918-19-5 | MDL No. : | MFCD12546352 |
Formula : | C7H12ClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DOVRPBHQYGSJIU-UHFFFAOYSA-N |
M.W : | 145.63 | Pubchem ID : | 53401123 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.71 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.49 |
TPSA : | 12.03 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) : | -6.16 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.45 |
Log Po/w (WLOGP) : | 1.12 |
Log Po/w (MLOGP) : | 1.68 |
Log Po/w (SILICOS-IT) : | 1.72 |
Consensus Log Po/w : | 1.19 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.66 |
Solubility : | 3.21 mg/ml ; 0.0221 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.31 |
Solubility : | 7.16 mg/ml ; 0.0491 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.11 |
Solubility : | 11.4 mg/ml ; 0.0782 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.61 |
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 |
---|---|---|
86% | With hydrogenchloride In 1,4-dioxane at 20℃; for 16 h; | INTERMEDIATE 35 (METHOD V); 3-Ethynylpiperidine hydrochloride; To Intermediate 33 (1.50 g, 7.18 mmol) was added HCl (4iVm dioxane, 50 mL). The reaction mixture was stirred at r.t. for 16 h and concentrated in vacuo. Trituration with Et2O gave the title compound (0.91 g, 86percent). δH (DMSOd6) 9.02 (2H, br. s), 3.38- 3.24 (IH, m), 3.21-3.08 (2H, m), 2.94-2.76 (3H, m), 2.00-1.87 (IH, m), 1.83-1.73 (IH, m), 1.73-1.60 (IH, m), 1.60-1.48 (IH, m). |
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