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CAS No. : | 62208-68-8 | MDL No. : | MFCD00788168 |
Formula : | C10H6N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SLFPKTKTPDVQEX-UHFFFAOYSA-N |
M.W : | 202.17 | Pubchem ID : | 12353989 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 13 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 54.96 |
TPSA : | 78.86 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) : | -6.7 cm/s |
Log Po/w (iLOGP) : | 1.15 |
Log Po/w (XLOGP3) : | 1.18 |
Log Po/w (WLOGP) : | 0.96 |
Log Po/w (MLOGP) : | 0.92 |
Log Po/w (SILICOS-IT) : | 2.63 |
Consensus Log Po/w : | 1.37 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.48 |
Solubility : | 0.672 mg/ml ; 0.00333 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.43 |
Solubility : | 0.748 mg/ml ; 0.0037 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.04 |
Solubility : | 0.0186 mg/ml ; 0.0000918 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.6 |
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 |
---|---|---|
43% | Stage #1: With sodium hydroxide In ethanol for 1 h; Reflux Stage #2: With hydrogenchloride In ethanol; water at 20℃; |
Example P43; benzofuro[3,2-d]pyrimidine-2,4(1H,3H)-dione:Ethyl 2-carbamoylbenzofuran-3-ylcarbamate (114 mg, 0.460 mmol, 1.0 eq) in a 5 percent NaOH solution (3.7 ml_, 4.60 mmol, 10.0 eq) and EtOH (2.2 mL) was heated to reflux for 1 h. After the mixture was cooled to room temperature, the product was precipitated by adding HCI (cone, 37 percent) and a solid was collected by filtration and washed with water and Et2ψ. This compound (40 mg, 43 percent) was used for the next step without further purification.Analytical data:1H-NMR (500 MHz, DMSO): δ 12.03 (s, 1 H), 11.43 (s, 1H), 8.00 (d, 3JHH = 7.3 Hz, 1H), 7.75 (d, 3JHH = 8.5 Hz, 1 H), 7.64 (t, 3Jm = 7.3 Hz, 1 H), 7.45 (t, 3JHH = 7.3 Hz, 1H) 13C-NMR (100 MHz, DMSO): δ 155.5, 154.9, 151.3, 133.3, 130.6, 129.8, 123.9, 121.6, 117.6, 112.9. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | at 200℃; for 2 h; | In a 2000 mL round bottom flask, a mixture of 3-aminobenzofuran-2-carboxylic acid methyl ester (65.0 g, 340.0 mmol) and urea (91.9 g, 1.5 mol) was stirred at 200° C. for 2 hours. The reaction mixture at high temperature was cooled to room temperature and poured into a sodium hydroxide solution. After removing impurities by filtration, the reactant was acidified (HCl, 2N), and the resulting precipitate was dried to obtain Intermediate I1 (49.4 g, Yield 72percent). |
72% | at 200℃; for 2 h; | A mixture of methyl 3-aminobenzofuran-2-carboxylate (65.0 g, 340.0 mmol) and urea (91.9 g, 1.5 mol) was stirred in a 2000 mL round flask at 200 ° C for 2 hours. The reaction mixture was cooled to room temperature, poured into sodium hydroxide solution, the impurities were removed by filtration, the reaction product was acidified (HCl, 2N) and the resulting precipitate was dried to obtain Compound B1 (49.4 g, yield 72percent of (49.4 g, yield 72percent). |
70% | at 200℃; for 2 h; | A mixture of methyl 3-aminobenzofuran-2-carboxylate (48 g, 0.25 mol) and urea (75 g, 1.24 mol) was stirred in a 2000 mL round flask at 200 & lt; 0 & gt; C for 2 hours. The reaction mixture was cooled to room temperature, poured into sodium hydroxide solution, the impurities were removed by filtration, the reaction product was acidified (HCl, 2N) and the resulting precipitate was dried to obtain Compound F1 (35 g, yield 70percent). |
70% | at 200℃; for 2 h; | To a 2000 mL round flask was added methyl 3-aminobenzofuran-2-carboxylate (48 g, 0.25 mol)And urea (75 g, 1.24 mol) was stirred at 200° C for 2 hours.The reaction mixture was cooled to room temperature, poured into sodium hydroxide solution, the impurities were removed by filtration, the reaction product was acidified (HCl, 2N) and the resulting precipitate was dried to obtain Compound F1 (35 g, yield 70percent). |
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