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CAS No. : | 909563-22-0 | MDL No. : | MFCD24624427 |
Formula : | C11H15NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OEBRPGGWVCHZQE-UHFFFAOYSA-N |
M.W : | 209.24 | Pubchem ID : | 103846298 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 58.23 |
TPSA : | 61.55 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) : | -6.45 cm/s |
Log Po/w (iLOGP) : | 2.21 |
Log Po/w (XLOGP3) : | 1.58 |
Log Po/w (WLOGP) : | 1.85 |
Log Po/w (MLOGP) : | 1.65 |
Log Po/w (SILICOS-IT) : | 1.56 |
Consensus Log Po/w : | 1.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.16 |
Solubility : | 1.43 mg/ml ; 0.00684 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.48 |
Solubility : | 0.688 mg/ml ; 0.00329 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.69 |
Solubility : | 0.432 mg/ml ; 0.00207 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.88 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
86% | With palladium 10% on activated carbon; hydrogen In methanol for 12 h; | To a stirred solution of methyl-2-isopropoxy-4-nitrobenzoate (1.6 g, 6.7 mmol, 1 equiv.) in anhydrous methanol (50 mL) under a nitrogen atmosphere was added 10percent Pd(C) (140.7 mg). The nitrogen atmosphere was evacuated under vacuum and hydrogen gas (2L) introduced via a balloon. The reaction mixture was stirred for 12h until TLC analysis (SiO2, 7:3 cyclohexane: ethyl acetate) showed complete conversion. The reaction mixture was passed through a celite pad, washed twice with methanol and concentrated. The resulting grey oil was then dried under reduced pressure to leave a grey creamy solid (1.2 g, 86percent); Rf 0.16 (SiO2, Eluent: 30percent ethyl acetate in cyclohexane); 1H (CDCl3, 300 MHz) d: 7.71 (d, J = 8.7 Hz, 1H), 6.23 (d, J = 8.4 Hz, 1H), 6.21 (s, 1H), 4.49 (m, J = 6.0 Hz, 1H), 3.98 (br, 2H), 3.81 (s, 3H),1.36 (d, J = 6.0 Hz, 6H); 13C (CDCl3, 75 MHz) d: 166.4, 160.3, 151.6, 134.1, 107.0, 101.7, 111.0, 71.9, 51.3, 22.1; IR (neat) νmax cm-1 3466, 3376, 3257, 2988, 2946, 2838, 1678, 1431, 1326, 1255; HRMS calculated for C11H15N1NaO3: 232.0944; Found: 232.0942 (M+Na)+. |
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