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CAS No. : | 80311-94-0 | MDL No. : | MFCD24392089 |
Formula : | C9H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CLTHXCBZMXABDP-UHFFFAOYSA-N |
M.W : | 165.19 | Pubchem ID : | 12714526 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 46.05 |
TPSA : | 49.33 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.68 cm/s |
Log Po/w (iLOGP) : | 1.47 |
Log Po/w (XLOGP3) : | 0.89 |
Log Po/w (WLOGP) : | 0.88 |
Log Po/w (MLOGP) : | 0.96 |
Log Po/w (SILICOS-IT) : | 1.23 |
Consensus Log Po/w : | 1.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.6 |
Solubility : | 4.18 mg/ml ; 0.0253 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.51 |
Solubility : | 5.1 mg/ml ; 0.0309 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.61 |
Solubility : | 0.409 mg/ml ; 0.00248 mol/l |
Class : | Soluble |
PAINS : | 1.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
71.7% | With boron tribromide In dichloromethane at -10 - 20℃; for 2 h; Inert atmosphere | N-(2-methoxybenzyl)acetamide (6.5 g, 0.036 mol) was dissolved in DCM (100 mL), andthe solution was cooled to -lOoC under nitrogen. To this solution was added BBr3 (15 mL, 0.15mol) dropwise. After addition, the ice bath was removed and the reaction mixture was stirred atroom temperature for 2 hours. The reaction mixture was re-cooled to -lOoC and quenched by5 water (20 mL). The mixture was extracted by DCM (3 x 100 mL), and the organic layer waswashed with water (3 x 100 mL), brine (100 mL) and dried to give the title compound (4.3 g,71.7 percent) as a solid. It was used directly in the next step without further purification. lH NMR(300 MHz, DMSO): 8 9.56 (brs, lH), 8.27 (brs, lH), 7.09- 7.03 (m, 2H), 6.79- 6.72 (m, 2H),4.16 (d, 2H, J = 6.0 Hz), 1.87 (s, 3H). LC-MS: 166.2 [M+H]+, tR = 1.15 min. |
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