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CAS No. : | 903513-62-2 | MDL No. : | MFCD11520501 |
Formula : | C5H7BN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AWBACOXFGYMTIX-UHFFFAOYSA-N |
M.W : | 137.93 | Pubchem ID : | 23546911 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 38.47 |
TPSA : | 79.37 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) : | -7.56 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.59 |
Log Po/w (WLOGP) : | -1.65 |
Log Po/w (MLOGP) : | -1.57 |
Log Po/w (SILICOS-IT) : | -1.86 |
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) : | -0.7 |
Solubility : | 27.4 mg/ml ; 0.199 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.61 |
Solubility : | 34.2 mg/ml ; 0.248 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.53 |
Solubility : | 40.9 mg/ml ; 0.296 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.83 |
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 |
---|---|---|
100% | With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0); potassium acetate; bis(pinacol)diborane In 1,4-dioxane at 100℃; for 3 h; Inert atmosphere | Intermediate 24 (1-24) 2-Amino-pyridine-4-boronic acid (1-24) 2-Amino-4-chloropyridine (3g, 23.34 mmol) was added to a mixture of bis(pinacolato)diboron (17.78 g, 70.01 mmol), 2-dicyclohexylphosphino-2',6'- dimethoxybiphenyl (0.38 g, 0.93 mmol), tris(dibenzylideneacetone)dipalladium(0) (0.21 g, 0.23 mmol) and potassium acetate (3.89 g, 39.67 mmol) in 1,4-dioxane (78 mL) under nitrogen atmosphere. The resulting mixture was stirred at 100 °C for 3 h. The hot reaction mixture was filtered through diatomaceous earth and washed with EtOAc. The organic layer was evaporated in vacuo. The residue was precipitated with DIPE to yield intermediate compound 1-24 as a white solid (5.84 g, quant.) that was used in the next reaction step without further purification. |
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