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CAS No. : | 61034-86-4 | MDL No. : | MFCD04115123 |
Formula : | C11H11NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PMFMGYSILUCETA-UHFFFAOYSA-N |
M.W : | 173.21 | Pubchem ID : | 7016493 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.09 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.9 |
TPSA : | 25.16 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) : | -6.33 cm/s |
Log Po/w (iLOGP) : | 2.03 |
Log Po/w (XLOGP3) : | 1.44 |
Log Po/w (WLOGP) : | 1.82 |
Log Po/w (MLOGP) : | 1.51 |
Log Po/w (SILICOS-IT) : | 1.9 |
Consensus Log Po/w : | 1.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.32 |
Solubility : | 0.838 mg/ml ; 0.00484 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.57 |
Solubility : | 4.62 mg/ml ; 0.0267 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.12 |
Solubility : | 0.13 mg/ml ; 0.000752 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.19 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
94% | Stage #1: With Red-Al In toluene at 35 - 45℃; for 1 h; Stage #2: With hydrogenchloride In water at 0℃; |
To a stirred solution of 2-pyrrol-1-yl-benzoic acid ethyl ester (22,2 g ; 103 mmo) in toluene (140 mL) warmed to 35 °C was added gently sodium bis(2-ethoxymethoxy)aluminium hydride in toluene (70percent wt ; 32 mL ; 115 mmol) while the temperature was maintened under 45°C. After one hour of stirring at 45°C, the reaction mixture was cooled to 0°C and was quenched carefully with slow addition of 4N HCl solution and water (75 mL). The resulting organic layer was washed with a saturated solution of sodium bicarbonate (75 mL) and dried over magnesium sulfate. The solvent was removed under vacuum to give compound 03 (Ar = Pyrrol-1-yl ; ortho) as a yellowish oil. Rf = 0.56 (97:3 methylene chloride/methanol); (16.8 g ; 97 mmol ; 94percent). |
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