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CAS No. : | 116758-01-1 | MDL No. : | MFCD10700255 |
Formula : | C6H6N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JZRHJXNIMHYZRW-UHFFFAOYSA-N |
M.W : | 122.13 | Pubchem ID : | 22136797 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 32.39 |
TPSA : | 42.85 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.7 cm/s |
Log Po/w (iLOGP) : | 0.71 |
Log Po/w (XLOGP3) : | 0.49 |
Log Po/w (WLOGP) : | 0.6 |
Log Po/w (MLOGP) : | -1.11 |
Log Po/w (SILICOS-IT) : | 1.48 |
Consensus Log Po/w : | 0.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.33 |
Solubility : | 5.67 mg/ml ; 0.0464 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.96 |
Solubility : | 13.4 mg/ml ; 0.11 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.94 |
Solubility : | 1.4 mg/ml ; 0.0115 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.48 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
540 mg | With Dess-Martin periodane In dichloromethane at -15℃; for 3 h; Inert atmosphere | INTERMEDIATE 72 PREPARATION OF 6-METHYLPYRAZINE-2-CARBALDEHYDE To a solution of (6-methylpyrazin-2-yl)methanol (1.50 g, 12.1 mmol) in CH2Cl2 (30 mL) was added Dess-Martin periodinane (7.70 g, 18.1 mmol) at -15°C . After being stirred at -15 °C for 3 hours, the reaction mixture was quenched by the addition of water (50 mL) and extracted with EtOAc (3 x 50 mL). The combined organic layers were washed with brine (60 mL), dried over Na2SO4, filtered and concentrated under reduced pressure. The crude product was purified by column chromatography (EtOAc-petroleum ether, 1:9) to afford the title compound (540 mg, 36percent) as a yellow solid.1H NMR (300 MHz, DMSO-d6) δ 10.02 (s, 1H), 8.91 (s, 1H), 8.82 (s, 1H), 2.61 (s, 3H). |
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