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CAS No. : | 41173-70-0 | MDL No. : | MFCD02179236 |
Formula : | C11H13N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VCOBPTBHSCXEHW-UHFFFAOYSA-N |
M.W : | 159.23 | Pubchem ID : | 10909851 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.69 |
TPSA : | 12.36 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.77 cm/s |
Log Po/w (iLOGP) : | 2.29 |
Log Po/w (XLOGP3) : | 2.11 |
Log Po/w (WLOGP) : | 2.06 |
Log Po/w (MLOGP) : | 2.3 |
Log Po/w (SILICOS-IT) : | 3.89 |
Consensus Log Po/w : | 2.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.46 |
Solubility : | 0.551 mg/ml ; 0.00346 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.0 |
Solubility : | 1.59 mg/ml ; 0.00999 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.04 |
Solubility : | 0.0145 mg/ml ; 0.0000912 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.59 |
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 |
---|---|---|
55.7% | With phosphorus pentaoxide In tetralin | (b) 1-Ethyl-3,4-dihydroisoquinoline A mixture of N-(2-phenylethyl)-propionamide (10 g, 56.4 mmol) and phosphorus pentoxide (80 g, 563 mmol) in tetralin (500 ml) was heated at reflux for 15 min, cooled, further phosphorus pentoxide (80 g) was added and reflux was resumed for 15 min. After standing overnight the tetralin was decanted, the residue was decomposed with ice-water, the suspension was filtered through celite and washed with two portions of ether. The aqueous solution was basified with concentrated ammonium hydroxide, extracted with three portions of ether, the extracts were dried (MgSO4) and the solvent was evaporated giving a red solid (5.0 g, 55.7percent); MS [M+H]+ 160. |
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