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CAS No. : | 50741-92-9 | MDL No. : | MFCD07787583 |
Formula : | C8H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QOZMIJZYJZQOBV-UHFFFAOYSA-N |
M.W : | 167.16 | Pubchem ID : | 643520 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.72 |
TPSA : | 55.05 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) : | -5.47 cm/s |
Log Po/w (iLOGP) : | 1.8 |
Log Po/w (XLOGP3) : | 2.6 |
Log Po/w (WLOGP) : | 1.91 |
Log Po/w (MLOGP) : | 0.94 |
Log Po/w (SILICOS-IT) : | 0.12 |
Consensus Log Po/w : | 1.47 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.75 |
Solubility : | 0.296 mg/ml ; 0.00177 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.41 |
Solubility : | 0.0657 mg/ml ; 0.000393 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.29 |
Solubility : | 0.865 mg/ml ; 0.00518 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
100% | With hydrogen In methanol at 20℃; for 16 h; | b) 4-Methoxy-3-methyl-phenylamine10percent Palladium on carbon (10percent Pd/C) (1.5 g) was added to a solution of 1 -methoxy-2- methyl-4-nitrobenzene (9.5 g, 57 mmol) in methanol (100 ml_). The mixture was stirred under a hydrogen atmosphere (1 atm.) at room temperature for 16 h. The mixture was filtered through a pad of CELITE.(TM). and the filtrate was evaporated in vacuo to yield 4- methoxy-3-methylphenylamine (8.0 g, 57 mmol, 100percent).Data for 4-methoxy-3-methylphenylamine: 1H NMR (400 MHz, CDCI3): δ 6.67 (d, 1 H), 6.54 (dd, 1 H), 6.50 (d, 1 H), 3.77 (s, 3H), 3.29 (br s, 2H, amine NH2), 2.18 (s, 3H) ppm; MS (ESI) m/z: 138 ([M+H]+). |
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