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CAS No. : | 336191-17-4 | MDL No. : | MFCD06739056 |
Formula : | C13H24N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NFNCPNAVNRBDOU-UHFFFAOYSA-N |
M.W : | 240.34 | Pubchem ID : | 34178604 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.92 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 75.36 |
TPSA : | 41.57 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) : | -6.76 cm/s |
Log Po/w (iLOGP) : | 2.99 |
Log Po/w (XLOGP3) : | 1.42 |
Log Po/w (WLOGP) : | 1.24 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 1.57 |
Consensus Log Po/w : | 1.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.03 |
Solubility : | 2.26 mg/ml ; 0.0094 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.9 |
Solubility : | 3.04 mg/ml ; 0.0127 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.38 |
Solubility : | 1.0 mg/ml ; 0.00416 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.78 |
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: |
* 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 |
---|---|---|
57% | With hydrogen In methanol at 20℃; | Preparation of compound 6Compound 5 (30 g, 0.08 mol) in MeOH (100 mL) was hydrogenated at the exist of 20percent Pd(OH)2/C (5 g) under 76 cmHg of H2 at room temperature until the reaction was complete. The mixture was filtered and the filtrate was concentrated. The residue was subjected to chromatography to give compound 6 (11 g, 57percent). 1H NMR (DMSO, HCl salt) δ: 8.88 (br, 2 H), 3.28 - 3.23 (m, 2 H), 3.10 (d, 2 H), 2.99 (tar, 2 H), 1.68 - 1.61 (m, 2 H), 1.63 - 1.59 (m, 4 H), 1.36 (9 H). |
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