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CAS No. : | 103861-77-4 | MDL No. : | MFCD02663445 |
Formula : | C11H15NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QGKFYRMABWIOIW-UHFFFAOYSA-N |
M.W : | 177.24 | Pubchem ID : | 3613824 |
Synonyms : |
|
Num. heavy atoms : | 13 |
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 : | 56.92 |
TPSA : | 21.26 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) : | -6.06 cm/s |
Log Po/w (iLOGP) : | 2.47 |
Log Po/w (XLOGP3) : | 1.86 |
Log Po/w (WLOGP) : | 1.41 |
Log Po/w (MLOGP) : | 1.73 |
Log Po/w (SILICOS-IT) : | 2.48 |
Consensus Log Po/w : | 1.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.32 |
Solubility : | 0.848 mg/ml ; 0.00478 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.93 |
Solubility : | 2.09 mg/ml ; 0.0118 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.45 |
Solubility : | 0.0626 mg/ml ; 0.000353 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.87 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
55% | In xylene; for 72h;Heating / reflux; | Step 1. 2-(4-Bromo-phenyl)-2-hydroxy-1-[2-(3-methoxy-phenyl)-pyrrolidin-1-yl]-ethanone. A solution of 2-(3-methoxy-phenyl)-pyrrolidine (16.9 mmol, 1.0 equiv.) and hydroxy-(4-bromo-phenyl)-acetic acid (1.0 equiv.) in xylenes (0.2 M) was heated at reflux for 3 d under nitrogen. The bulk of the xylenes was removed by distillation and the residue was purified by chromatography (EtOAc/hexanes) to give the desired product as a mixture of diastereomers (3.66 g, 55%). MS: exact mass calcd for C19H20BrNO3, 389.1; m/z found, 390.0 [M+H]+, 392.0 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 0℃; for 1h;Inert atmosphere; | Example 81 A: 4-Bromo-3-methoxyphenyl(2-(3-methoxyphenyl)pyrrolidin-1-yl)methanoneTo a solution of <strong>[56256-14-5]4-bromo-3-methoxybenzoic acid</strong> (700 mg, 3.03 mmol) in DMF (8 mL) were added 2-(3-methoxyphenyl)pyrrolidine (537 mg, 3.03 mmol), DIEA (1.058 mL, 6.06 mmol) and HATU (1267 mg, 3.33 mmol) at 0 C. The reaction was stirred under argon at 0 C for 1 h. The reaction mixture was diluted with EtOAc, washed with 1M HCl, 1 M K2HPO4 and brine. The organic phase was dried over sodium sulfate, filtered and concentrated. The crude product was purified by normal phase chromatography to afford Example 81A as a light tan solid (1.10 g, 93%). LC-MS(ESI) m/z: 389.9/391.9[M+H]+; 1H NMR (400MHz, CDCl3) delta 7.66 - 7.33 (m, 1H), 7.30 - 6.88 (m, 2H), 6.86 - 6.45 (m, 4H), 5.38 - 4.64 (m, 1H), 4.04 - 3.34 (m, 8H), 2.54 - 2.12 (m, 1H), 2.03 - 1.66 (m, 3H). |
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