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CAS No. : | 24188-72-5 | MDL No. : | MFCD07357397 |
Formula : | C10H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WSXOURRQDMFDRD-UHFFFAOYSA-N |
M.W : | 159.19 | Pubchem ID : | 9920450 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.53 |
TPSA : | 32.86 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.06 cm/s |
Log Po/w (iLOGP) : | 1.73 |
Log Po/w (XLOGP3) : | 1.7 |
Log Po/w (WLOGP) : | 1.84 |
Log Po/w (MLOGP) : | 1.95 |
Log Po/w (SILICOS-IT) : | 3.07 |
Consensus Log Po/w : | 2.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.51 |
Solubility : | 0.487 mg/ml ; 0.00306 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.01 |
Solubility : | 1.57 mg/ml ; 0.00988 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.98 |
Solubility : | 0.0166 mg/ml ; 0.000104 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.33 |
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 |
---|---|---|
45% | With iodine In 1,2-dichloro-benzene; toluene at 110 - 180℃; | lntermediate-3: 5-Methylisoquinolin-1 (2H)-one: A stirred solution of o-methylcinnamoyl azide (lntermediate-2) (10 g, 53.5 mmol) in toluene (100 mL) was heated to 1 10 2C for 1 h. The solvent was removed, and charged 1 ,2-dichlorobenzene (DCB) (100 mL), l2 (catalytic) and heated to 180 2C and maintained for overnight. The solvent was removed under reduced pressure and the product was recrystallized (EtOAc:Hexanes; 90:10) to furnish the desired compound (4 g, 45percent). |
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