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CAS No. : | 19178-25-7 | MDL No. : | MFCD09999183 |
Formula : | C7H5N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 147.13 g/mol | Pubchem ID : | 135567106 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.16 |
TPSA : | 58.64 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) : | -7.45 cm/s |
Log Po/w (iLOGP) : | 0.8 |
Log Po/w (XLOGP3) : | -0.36 |
Log Po/w (WLOGP) : | 0.32 |
Log Po/w (MLOGP) : | -0.06 |
Log Po/w (SILICOS-IT) : | 1.63 |
Consensus Log Po/w : | 0.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.2 |
Solubility : | 9.32 mg/ml ; 0.0634 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.41 |
Solubility : | 57.4 mg/ml ; 0.39 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.84 |
Solubility : | 0.212 mg/ml ; 0.00144 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.56 |
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: |
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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 |
---|---|---|
35% | at 160℃; for 0.5 h; Microwave irradiation | A Biotage microwave vial was charged with 3-aminoisonicotinic acid (691 mg, 5.0 mmol), formamidine acetate (573 mg, 5.5 mmol), and ethanol (10 mL). The reaction mixture was heated in the microwave at 160 °C for 30 min, diluted with H20 (20 mL), and cooled to 0 °C. The suspension was filtered and the solids were washed with cold H20 (10 mL) to provide quinazoline A2 (259 mg, 35percent) as a white solid: LC-MS (>98percent) m/z = 148.0[M+H], Rt= 0.604. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99.4% | at 90℃; for 1 h; | A suspension of pyrido[3,4-d]pyrimidin-4-ol (33)(1.47 g, 10 mmol) in thionylchloride (30 ml) and dimethylformamide (50 μl, cat.) was heated to reflx (90° C.) for 1 hour. The mixture was then cooled and concentrated in vacuo and then diluted with CH2Cl2 (50 ml) which caused a suspension to form. The solid was removed by filtration, washed with cold CH2Cl2 (10 ml) to give the title compound (1.65 g, 99.4percent) in sufficiently pure form to be used without any further purification. m/z (LC-MS, ESP): 166 [M+H]+, R/T=2.82 mins. |
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