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CAS No. : | 66315-23-9 | MDL No. : | MFCD04110945 |
Formula : | C10H14N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZPJHHBPBCFRECW-UHFFFAOYSA-N |
M.W : | 194.23 | Pubchem ID : | 2824047 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 56.24 |
TPSA : | 64.35 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) : | -6.46 cm/s |
Log Po/w (iLOGP) : | 2.02 |
Log Po/w (XLOGP3) : | 1.44 |
Log Po/w (WLOGP) : | 1.3 |
Log Po/w (MLOGP) : | 1.36 |
Log Po/w (SILICOS-IT) : | 1.03 |
Consensus Log Po/w : | 1.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.0 |
Solubility : | 1.92 mg/ml ; 0.0099 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.4 |
Solubility : | 0.779 mg/ml ; 0.00401 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.96 |
Solubility : | 0.212 mg/ml ; 0.00109 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.67 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-H315-H319-H335 | 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 |
---|---|---|
82% | With 5%-palladium/activated carbon; hydrogen In methanol at 20℃; | Step 1-1-3 Ethyl 3-amino-4-methylaminobenzoate Ethyl 4-methylamino-3-nitrobenzoate (6.80 g, 30.3 mmol) prepared in the Step 1-1-2 was dissolved in methanol (200 ml), and palladium 5percent on carbon (1.10 g) was added to the solution. The mixture was stirred under a hydrogen flow at a room temperature overnight. The mixture was filtered, and the filtrate was concentrated to give the title compound (4.85 g, 82percent) as a light-brown powder. 1H-NMR (CDCl3) δ: 7.92 (dd, J=1.9, 8.5 Hz, 1H), 7.40 (d, J=1.9 Hz, 1H), 6.58 (d, J=8.5 Hz, 1H), 4.31 (q, J=7.3 Hz, 2H), 3.99 (brs, 1H), 3.22 (brs, 2H), 2.19 (s, 3H), 1.36 (t, J=7.3 Hz, 3H) Mass, m/z: 194 (M+, base), 149 |
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