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CAS No. : | 1546171-82-7 | MDL No. : | MFCD29037436 |
Formula : | C10H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VKVZQKDFQSFGGL-UHFFFAOYSA-N |
M.W : | 175.18 g/mol | Pubchem ID : | 84013820 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 50.22 |
TPSA : | 53.09 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) : | -5.99 cm/s |
Log Po/w (iLOGP) : | 1.25 |
Log Po/w (XLOGP3) : | 1.94 |
Log Po/w (WLOGP) : | 2.17 |
Log Po/w (MLOGP) : | 1.38 |
Log Po/w (SILICOS-IT) : | 2.34 |
Consensus Log Po/w : | 1.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -2.59 |
Solubility : | 0.445 mg/ml ; 0.00254 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.68 |
Solubility : | 0.367 mg/ml ; 0.00209 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.04 |
Solubility : | 0.159 mg/ml ; 0.00091 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.39 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-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 dmap; 1,2-dichloro-ethane at 23℃; for 4h; Inert atmosphere; |
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