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CAS No. : | 59310-39-3 | MDL No. : | MFCD18088991 |
Formula : | C9H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WMOJKAPIFKCDQZ-UHFFFAOYSA-N |
M.W : | 165.19 g/mol | Pubchem ID : | 72942693 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.07 |
TPSA : | 39.19 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) : | -6.57 cm/s |
Log Po/w (iLOGP) : | 1.95 |
Log Po/w (XLOGP3) : | 1.04 |
Log Po/w (WLOGP) : | 1.11 |
Log Po/w (MLOGP) : | 0.71 |
Log Po/w (SILICOS-IT) : | 1.98 |
Consensus Log Po/w : | 1.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.69 |
Solubility : | 3.36 mg/ml ; 0.0204 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.45 |
Solubility : | 5.82 mg/ml ; 0.0352 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.88 |
Solubility : | 0.215 mg/ml ; 0.0013 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.77 |
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: |
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* 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 |
---|---|---|
With 4-acetamidobenzenesulfonyl azide; 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 4-acetamidobenzenesulfonyl azide; 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 20 °C 2: cobalt(II) 5,10,15,20-tetraphenylporphyrin / 1,2-dichloro-ethane / 14 h / 120 °C / Schlenk technique; Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: lithium hexamethyldisilazane / tetrahydrofuran / 0.67 h / -78 - 0 °C / Glovebox 1.2: -78 °C / Glovebox 2.1: Cs2CO3; copper(I) tetrakis(acetonitrile) hexafluorophosphate; (R)-(6-(tert-butylsulfinyl)-2,3-dimethoxyphenyl)dicyclohexylphosphine / 1,4-dioxane / 12 h / 20 °C / Inert atmosphere; Schlenk technique; Sealed tube |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | Stage #1: methyl 2-(4-methylpyridin-2-yl)acetate With lithium hexamethyldisilazane In tetrahydrofuran at -78 - 0℃; for 0.666667h; Glovebox; Stage #2: With N-fluorobis(benzenesulfon)imide In tetrahydrofuran at -78℃; Glovebox; |
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