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CAS No. : | 53345-78-1 | MDL No. : | MFCD18970560 |
Formula : | C9H7N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UACHOGFPFNIAIG-UHFFFAOYSA-N |
M.W : | 157.17 g/mol | Pubchem ID : | 12450581 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.26 |
TPSA : | 38.67 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) : | -6.66 cm/s |
Log Po/w (iLOGP) : | 1.44 |
Log Po/w (XLOGP3) : | 0.85 |
Log Po/w (WLOGP) : | 1.54 |
Log Po/w (MLOGP) : | 0.14 |
Log Po/w (SILICOS-IT) : | 2.02 |
Consensus Log Po/w : | 1.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.02 |
Solubility : | 1.49 mg/ml ; 0.00946 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.25 |
Solubility : | 8.93 mg/ml ; 0.0568 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.78 |
Solubility : | 0.0259 mg/ml ; 0.000165 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.34 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 | UN#: | N/A |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
76% | With boron tri(hydrogen sulphate); ammonium acetate In neat (no solvent) at 100℃; for 2h; | Synthesis of substituted pyrimidines 8a-m; general procedure General procedure: A mixture of ketone (1 mmol), 0.44 g triethyl orthoformate (3 mmol),0.14 g NH4OAc (2 mmol) and 0.06 g BSA (20 mol%) was heated at100 °C for 2 h. After completion of the reaction as indicated by TLC,the reaction mixture was cooled, quenched by adding 10 cm3 water,extracted with chloroform (3 × 20 cm3), and the extract was dried with Na2SO4. The filtrate was evaporated under vacuum, and the crudeproduct was recrystallised from ethyl acetate/n-hexane to afford thepure products. |
70% | With N,N,N’,N’-tetrabromobenzene-1,3-disulfonamide; ammonium acetate In neat (no solvent) at 100 - 110℃; for 0.116667h; Green chemistry; | 2.1. General procedure for synthesis of pyrimidine General procedure: A mixture of triethoxymethane (3 mmol), ammonium acetate (2 mmol), ketone (1 mmol), and TBBDA (0.1 g,18 mol %) was heated at 100-110° C for the appropriate time. After completion of the reaction (TLC acetone/nhexane[2:10]), the mixture was cooled, and cold CH2Cl2(15 mL) was added, then the catalyst was removed by filtration. The organic phase was washed with water(3 *10 mL), dried and concentrated. The product was purified by TLC (TLC acetone/n-hexane [2:10]). |
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