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CAS No. : | 1089330-68-6 | MDL No. : | MFCD11227179 |
Formula : | C7H5N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CWYBJZBJPJILCJ-UHFFFAOYSA-N |
M.W : | 163.13 | Pubchem ID : | 23383694 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.74 |
TPSA : | 82.5 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.51 cm/s |
Log Po/w (iLOGP) : | 0.88 |
Log Po/w (XLOGP3) : | 1.1 |
Log Po/w (WLOGP) : | 1.17 |
Log Po/w (MLOGP) : | -0.97 |
Log Po/w (SILICOS-IT) : | -0.39 |
Consensus Log Po/w : | 0.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.85 |
Solubility : | 2.31 mg/ml ; 0.0142 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.43 |
Solubility : | 0.613 mg/ml ; 0.00376 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.87 |
Solubility : | 2.2 mg/ml ; 0.0135 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.23 |
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 |
---|---|---|
79% | at 70℃; for 1.5 h; | [00259] A round bottom flask was charged with 2-bromo-5-methyl-3- nitropyridine (60.53 g, 278.9 mmol) and CuCN (27.52 g, 307.3 mmol) The flask was evacuated, and back-filled with nitrogen. DMF (150 mL) was added via cannula. The solution was heated to 70 0C for 1.5 hours. After cooling to room temperature, the reaction mixture was poured into EtOAc (500 mL) and water (250 mL). Both phases were filtered through a 1 cm bed of celite. The layers were separated, and the organic phase washed with water (2 * 100 mL) then with a solution of 1 :1 sat. aq. NH4CI / NH4OH (2 x 100 mL). The combined aqueous layers were extracted with EtOAc (2 * 200 mL). The combined organic layers were dried over MgSO4 and concentrated in vacuo to afford the title compound (36.1Og, 79percent yield). |
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