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CAS No. : | 29872-58-0 | MDL No. : | MFCD27948944 |
Formula : | C6HClN4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DVTARKWYEZUTDM-UHFFFAOYSA-N |
M.W : | 164.55 | Pubchem ID : | 247578 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.47 |
TPSA : | 73.36 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.4 cm/s |
Log Po/w (iLOGP) : | 1.09 |
Log Po/w (XLOGP3) : | 1.27 |
Log Po/w (WLOGP) : | 0.87 |
Log Po/w (MLOGP) : | -1.02 |
Log Po/w (SILICOS-IT) : | 1.46 |
Consensus Log Po/w : | 0.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.06 |
Solubility : | 1.42 mg/ml ; 0.00863 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.41 |
Solubility : | 0.641 mg/ml ; 0.00389 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.43 |
Solubility : | 0.609 mg/ml ; 0.0037 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: | P304+P340-P305+P351+P338-P301+P312-P302+P352-P261 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
4,6-Dimethylpyrimidin (IIIb), NaNO2, POCl3; | ||
Pyrimidin XIId, POCl3; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38.5% | EXPERIMENTAL EXPERIMENTAL Synthesis of 2-(9H-carbazol-9-yl)pyrimidine-4,6-dicarbonitrile: 9H-carbazole (100 mg, 0.598 mmol) was dissolved in 0.5 mL DMF under Argon. sodium hydride (28.7 mg, 0.718 mmol) in 0.35 mL DMF was added dropwise to the solution and the mixture was stirred for 60 min. 2-chloropyrimidine-4,6-dicarbonitrile (197 mg, 1.196 mmol) dissolved in 3 mL DMF was added dropwise to the solution. The resulting solution was diluted with EtOAc, washed with NaHCO3, dried over Na2SO4, filtered and concentrated. The crude reaction mixture was purified by column chromatography at 0 to 30% DCM in hexanes to afford 2-(9H-carbazol-9-yl)pyrimidine-4,6-dicarbonitrile (68 mg, 0.230 mmol, 38.5% yield) as yellow solid. |
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