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CAS No. : | 36314-98-4 | MDL No. : | MFCD09834971 |
Formula : | C5H4N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KOTOJHBUFJPGEG-UHFFFAOYSA-N |
M.W : | 120.11 | Pubchem ID : | 16726444 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 31.15 |
TPSA : | 75.59 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) : | -7.1 cm/s |
Log Po/w (iLOGP) : | 0.81 |
Log Po/w (XLOGP3) : | -0.09 |
Log Po/w (WLOGP) : | -0.06 |
Log Po/w (MLOGP) : | -1.25 |
Log Po/w (SILICOS-IT) : | 0.18 |
Consensus Log Po/w : | -0.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.02 |
Solubility : | 11.4 mg/ml ; 0.0952 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.05 |
Solubility : | 10.8 mg/ml ; 0.0901 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.33 |
Solubility : | 5.62 mg/ml ; 0.0468 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.76 |
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 |
---|---|---|
75% | With tetrakis(triphenylphosphine) palladium(0) In 1-methyl-pyrrolidin-2-one at 80℃; for 2 h; Inert atmosphere | A flask containing a solution of 55-iodide (4.09g, 18.5mmol) in NMP (75ml) was purged with argon for 5min. Zinc cyanide (2.28g, 19.4mmol) and tetrakis(triphenylphosphine)palladium (0) (1.71g, 1.48mmol) were added and the mixture was stirred at 80°C for 2h. The mixture was cooled to room temperature, EtOAc (200ml) and 30percent aqueous NH4OH (200ml) was added, and stirring was continued for 1h. The layers were separated, the aqueous layer was extracted with EtOAc (4×200ml), and the combined organic layers were concentrated under reduced pressure. Et2O (30ml) was added and the precipitate was collected by filtration and washed with Et2O to deliver 2-aminopyrimidine-4-carbonitrile (1.66g, 13.8mmol, 75percent yield) as a white solid. 1H NMR (400MHz, DMSO-d6) δ ppm 8.51 (d, J=4.7Hz, 1H), 7.31 (br. s, 2H), 7.08 (d, J=4.7Hz, 1H). MS (ESI, pos. ion) m/z: 121.1 (M+1). |
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