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CAS No. : | 97483-79-9 | MDL No. : | MFCD09261080 |
Formula : | C9H8N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FYOOHRDXEPERKP-UHFFFAOYSA-N |
M.W : | 176.17 g/mol | Pubchem ID : | 13415158 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.04 |
TPSA : | 62.98 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) : | -6.34 cm/s |
Log Po/w (iLOGP) : | 1.92 |
Log Po/w (XLOGP3) : | 1.46 |
Log Po/w (WLOGP) : | 1.13 |
Log Po/w (MLOGP) : | 0.04 |
Log Po/w (SILICOS-IT) : | 1.51 |
Consensus Log Po/w : | 1.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.0 |
Solubility : | 1.78 mg/ml ; 0.0101 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.39 |
Solubility : | 0.72 mg/ml ; 0.00408 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.59 |
Solubility : | 0.454 mg/ml ; 0.00258 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.02 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
60% | for 16 h; Inert atmosphere; Reflux | CuCN (31,1g, 348mmol) was added into ethyl 6-bromopicolinate (16 g, 69.5mmol) in 608ml pyridine. The mixture was refluxed under argon for 16h, filtered through celite, and concentrated in vacuo. Saturated NaHCO3 solution was added followed by extracted with DCM for three times. The mixture was purified with flash chromatography in hexane/EE=1:1. TLC [hexane/EE 1:1]: Rf = 0.65 Yield: 7.3 g,(60percent). 1HNMR (600 MHz, CDCl3): δ= 8.32(dd, 1H, J=1.15, 7.97Hz), 8.04(t, 1H,J=7.86, 7.86Hz), 7.88 (dd, 1H, J=1.13, 7.76Hz), 4.52(q, 2H, J=7.13, 7.13,7.12Hz), 1.40(t, 3H, J=7.13, 7.13Hz). 13C NMR (300 MHz, CDCl3): δ= 163.76,150.06, 138.70, 134,23, 131.40, 128.12, 116.62, 62.89, 14.44 HRMS: 177.0669[M +H], calculated 177.0664[M + H] +. |
60% | for 16 h; Inert atmosphere; Reflux | CuCN (31,1g, 348mmol) was added into ethyl 6-bromopicolinate (16 g, 69.5mmol) in 608 ml pyridine. The mixture was refluxed under argon for 16h, filtered through celite, and concentrated in vacuo. Saturated NaHCO3 solution was added followed by extracted with DCM for three times. The mixture was purified with flash chromatography in hexane/EE=1:1. TLC [hexane/EE 1:1]: Rf = 0.65 Yield: 7.3 g,(60percent). 1HNMR (600 MHz, CDCl3): δ= 8.32(dd, 1H, J=1.15, 7.97Hz), 8.04(t, 1H,J=7.86, 7.86Hz), 7.88 (dd, 1H, J=1.13, 7.76Hz), 4.52(q, 2H, J=7.13, 7.13,7.12Hz), 1.40(t, 3H, J=7.13, 7.13Hz). 13C NMR (300 MHz, CDCl3): δ= 163.76,150.06, 138.70, 134,23, 131.40, 128.12, 116.62, 62.89, 14.44 HRMS: 177.0669[M +H], calculated 177.0664[M + H] +. |
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