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CAS No. : | 148459-54-5 | MDL No. : | MFCD08236863 |
Formula : | C8H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RVYSKGNWKIIUIF-UHFFFAOYSA-N |
M.W : | 153.18 | Pubchem ID : | 53420748 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 43.47 |
TPSA : | 55.48 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) : | -6.89 cm/s |
Log Po/w (iLOGP) : | 1.63 |
Log Po/w (XLOGP3) : | 0.49 |
Log Po/w (WLOGP) : | 0.63 |
Log Po/w (MLOGP) : | 0.6 |
Log Po/w (SILICOS-IT) : | 0.95 |
Consensus Log Po/w : | 0.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.37 |
Solubility : | 6.53 mg/ml ; 0.0427 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.22 |
Solubility : | 9.13 mg/ml ; 0.0596 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.98 |
Solubility : | 1.61 mg/ml ; 0.0105 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.22 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P273-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335-H412 | 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 |
---|---|---|
15% | With hydrogen In methanol | A solution of 3-methoxy-4-nitrobenzyl alcohol (5 g, 27 mmol) in methanol (250 mL) was added to a flask containing 10percent Pd-C (5 molpercent). The mixture was stirred under hydrogen atmosphere for overnight. The reaction mixture was then filtered through a plug of celite and the filtrate was concentrated. The crude product was purified on silica gel column eluting with EtOAc/hexanes to give pure product as a colorless oil (0.5 g, 15percent). |
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