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CAS No. : | 16732-80-2 | MDL No. : | MFCD00981705 |
Formula : | C12H13NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZUJVXCIAKURESZ-UHFFFAOYSA-N |
M.W : | 203.24 | Pubchem ID : | 12529972 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.35 |
TPSA : | 42.09 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) : | -5.43 cm/s |
Log Po/w (iLOGP) : | 2.39 |
Log Po/w (XLOGP3) : | 2.97 |
Log Po/w (WLOGP) : | 2.65 |
Log Po/w (MLOGP) : | 1.95 |
Log Po/w (SILICOS-IT) : | 3.19 |
Consensus Log Po/w : | 2.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.22 |
Solubility : | 0.123 mg/ml ; 0.000606 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.52 |
Solubility : | 0.0618 mg/ml ; 0.000304 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.16 |
Solubility : | 0.0142 mg/ml ; 0.0000697 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.94 |
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 |
---|---|---|
62% | at 140℃; for 1 h; | 19.5 g (0.0844 mol) of the azide prepared accord- ing to Step 1 are added portionwise to 100 ml of xylene heated to 140 C. Once the addition is complete, the reaction mixture is left for 1 hour at 140 C. The xylene is concen trated and the residue is taken up in isopropyl ether, ltered and dried for 18 hours under vacuum at 40 C., in order to obtain white crystals; m.p.=141 C.; yield=62percent. |
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