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CAS No. : | 64037-16-7 | MDL No. : | MFCD01664146 |
Formula : | C7H5N3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QHVCONQZXJPGQZ-UHFFFAOYSA-N |
M.W : | 179.13 | Pubchem ID : | 46389 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.24 |
TPSA : | 97.87 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) : | -6.21 cm/s |
Log Po/w (iLOGP) : | 0.98 |
Log Po/w (XLOGP3) : | 1.66 |
Log Po/w (WLOGP) : | 1.33 |
Log Po/w (MLOGP) : | -0.24 |
Log Po/w (SILICOS-IT) : | -1.01 |
Consensus Log Po/w : | 0.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.44 |
Solubility : | 0.646 mg/ml ; 0.00361 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.33 |
Solubility : | 0.084 mg/ml ; 0.000469 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.94 |
Solubility : | 2.08 mg/ml ; 0.0116 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.59 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
55% | With boron trifluoride diethyl etherate In 1,4-dioxane at 80℃; Inert atmosphere | General procedure: To a solution of the corresponding 2-aminophenol (1equiv) and cyanoguanidine (3 equiv) in 1,4-dioxane (30 mL/g of 2-aminophenol)was added boron trifluoride diethyl etherate (3.0 equiv). The reaction was heated under argon atmosphere at 80°C until completion (TLC monitoring, 5-16h). Then, the cooled reaction mixture was quenched with coldsaturated aqueous sodium hydrogen carbonate (100mL/g of 2-aminophenol) and extracted with ethyl acetate (3×100 mL). The combinedorganic layers were dried with anhydrous MgSO4 and evaporated.Depending on purity of the crude material, the residue was washed EtOAc,acetone or another organic solvent, or purified by silicagel flashchromatography (cyclohexane/EtOAc, 100/0 to 0/100, v/v) to afford the desiredproduct. All physical data of the knowncompounds were in agreement with those reported in the literature. |
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