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CAS No. : | 72374-35-7 | MDL No. : | N/A |
Formula : | C19H21NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WQHRCKVLCZIFMR-UHFFFAOYSA-N |
M.W : | 279.38 | Pubchem ID : | 12568971 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.37 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 88.89 |
TPSA : | 12.47 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.34 cm/s |
Log Po/w (iLOGP) : | 3.28 |
Log Po/w (XLOGP3) : | 3.75 |
Log Po/w (WLOGP) : | 3.08 |
Log Po/w (MLOGP) : | 3.51 |
Log Po/w (SILICOS-IT) : | 4.06 |
Consensus Log Po/w : | 3.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.23 |
Solubility : | 0.0166 mg/ml ; 0.0000595 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.7 |
Solubility : | 0.0552 mg/ml ; 0.000197 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -6.04 |
Solubility : | 0.000254 mg/ml ; 0.000000908 mol/l |
Class : | Poorly 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-P301+P312-P302+P352-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 |
---|---|---|
72% | With ammonium formate In ethanol for 1.25 h; Heating / reflux | Preparation 20: SpiroH-benzofuran-3.4'-piperidinelAmmonium formate (1.13g, 17.94mmol) was added in a single portion to a suspension of the compound from preparation 13 (1.Og, 3.58mmol) and 10percent palladium on charcoal (750mg) in ethanol (3OmL), and the reaction heated under reflux for 1.25 hours. The cooled mixture was filtered through Arbocel.(R)., washing through with additional ethanol. The filtrate was evaporated under reduced pressure and the crude product purified by column chromatography on a silica gel cartridge using an elution gradient of dichloromethane:methanol:0.88 ammonia (100:0:0 to 90:10:1 ) to afford the title compound as a cream coloured solid, 489mg, 72percent. 1HNMR (CDCI3, 400MHz) δ: 1.72 (m, 2H), 1.80-1.96 (m, 2H), 2.70 (m, 2H), 3.11 (m, 2H), 4.40 (s, 2H), 6.79 (m, 1 H), 6.88 (m, 1 H), 7.13 (m, 1 H), 7.14 (m, 1 H). LRMS : m/z ES+ 190 [MH]+ |
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