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CAS No. : | 108128-12-7 | MDL No. : | MFCD16036494 |
Formula : | C9H8N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WLVQYRDGALHYAR-UHFFFAOYSA-N |
M.W : | 176.17 | Pubchem ID : | 54759246 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.37 |
TPSA : | 54.98 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) : | -6.79 cm/s |
Log Po/w (iLOGP) : | 1.4 |
Log Po/w (XLOGP3) : | 0.83 |
Log Po/w (WLOGP) : | 1.35 |
Log Po/w (MLOGP) : | 0.23 |
Log Po/w (SILICOS-IT) : | 1.84 |
Consensus Log Po/w : | 1.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.84 |
Solubility : | 2.57 mg/ml ; 0.0146 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.57 |
Solubility : | 4.77 mg/ml ; 0.0271 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.98 |
Solubility : | 0.183 mg/ml ; 0.00104 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
77% | for 2 h; | To a solution of 2,2,2-trichloro-l-(lH-pyrrolo[2,3-c]pyridin-3-yl)-ethanone (7.8 g, 29.6 mmol) in 90 mL MeOH is added a 30percent wt solution NaOMe/MeOH (10 mL, 177 mmol). The reaction mixture is stirred for 2h and is then concentrated in vacuo. The residue is taken up in EtOAc, washed with H20 and brine, dried over MgSC^, filtered, and concentrated in vacuo to yield 4g (77percent) of desired product. 1H NMR (CDC13, 300 MHz) δ 8.85 (s, 1H), 8.4 (d, 1H), 8.1 (m, 2H), 3.95 (s, 3H). LCMS m/z 177 (M+H). |
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