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CAS No. : | 280556-71-0 | MDL No. : | MFCD01057413 |
Formula : | C11H15NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KUAHZNZWSIDSTH-UHFFFAOYSA-N |
M.W : | 193.24 | Pubchem ID : | 2776456 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.45 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 58.3 |
TPSA : | 32.7 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.15 cm/s |
Log Po/w (iLOGP) : | 2.14 |
Log Po/w (XLOGP3) : | 0.47 |
Log Po/w (WLOGP) : | 0.48 |
Log Po/w (MLOGP) : | 0.85 |
Log Po/w (SILICOS-IT) : | 1.8 |
Consensus Log Po/w : | 1.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.52 |
Solubility : | 5.84 mg/ml ; 0.0302 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.73 |
Solubility : | 36.3 mg/ml ; 0.188 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.42 |
Solubility : | 0.741 mg/ml ; 0.00384 mol/l |
Class : | Soluble |
PAINS : | 2.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.5 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
18% | With 4-methyl-morpholine; sodium borohydrid; acetic acid In tetrahydrofuran; methanol; water | C. 4-(4-Morpholinyl)benzyl Alcohol. A solution of 4-(4-morpholinyl)benzoic acid (1.00 g, 4.83 mmol) and 4-methylmorpholine (0.53 mL, 4.8 mmol) in tetrahydrofuran (25 mL) at -10° C. was treated with ethyl chloroformate (0.46 mL, 4.8 mmol). After 0.25 h, the mixture was treated with sodium borohydride (550 mg, 14.5 mmol) followed by MeOH (50 mL) slowly. The mixture was then treated with 5percent HOAc in water and the mixture was concentrated. The residue was purified by chromatography (SiO2, EtOAc:hexanes) yielding 164 mg (18percent) of the title compound. 1NMR, IR; FD-MS, m/e 193 (m); Analysis for C11H15NO2: Calcd: C, 68.37; H, 7.82; N, 7.25; Found: C, 68.46; H, 7.95; N, 7.21. |
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