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CAS No. : | 845827-15-8 | MDL No. : | MFCD29762323 |
Formula : | C12H10N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NDHHMOUAQBVFNB-UHFFFAOYSA-N |
M.W : | 214.22 | Pubchem ID : | 58494565 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 58.75 |
TPSA : | 52.08 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) : | -6.45 cm/s |
Log Po/w (iLOGP) : | 2.04 |
Log Po/w (XLOGP3) : | 1.63 |
Log Po/w (WLOGP) : | 1.93 |
Log Po/w (MLOGP) : | 0.75 |
Log Po/w (SILICOS-IT) : | 2.33 |
Consensus Log Po/w : | 1.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.55 |
Solubility : | 0.601 mg/ml ; 0.00281 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.34 |
Solubility : | 0.987 mg/ml ; 0.00461 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.25 |
Solubility : | 0.012 mg/ml ; 0.0000558 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.39 |
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 |
---|---|---|
48% | With tetrabutyl ammonium fluoride; N,N-dimethyl-formamide; silver(l) oxide In tetrahydrofuran at 90℃; for 18 h; | This compound is synthesized as described by adaptation of the following reference: Tye et al., Tet. Lett., 2008, 49, 3939. To a stirred suspension of methyl-5-bromo-2- pyridine carboxylate (0.25 g, 1.16 mmol) and 2-(trimethylsilyl)pyridine (0.48 mL), 3.48 mmol) in anhydrous N,N-dimethyl formamide (7.5 mL) is added silver (I) oxide (0.27 g, 1.16 mmol), allyl palladium chloride dimer (21 mg, 5 molpercent) and tetrabutyl ammonium fluoride (IM in THF, 0.116 mL). The reaction is heated at 90 0C for 18 h. The reaction mixture is filtered and washed with EtOAc. The filtrate is concentrated under reduced pressure. Purification by column chromatography (silica, eluent DCM, 0- 2percent MeOH) gives 0.12g (48percent) of methyl 2,3'-bipyridine-6'-carboxylate. m/z = 215 [M++H]. |
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