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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 871126-15-7 | MDL No. : | MFCD10697421 |
Formula : | C7H6BFO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GVHWLCYABLWGIR-UHFFFAOYSA-N |
M.W : | 167.93 | Pubchem ID : | 53412038 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 41.61 |
TPSA : | 57.53 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) : | -7.05 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.39 |
Log Po/w (WLOGP) : | -0.26 |
Log Po/w (MLOGP) : | 0.08 |
Log Po/w (SILICOS-IT) : | -0.16 |
Consensus Log Po/w : | 0.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.36 |
Solubility : | 7.25 mg/ml ; 0.0432 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.16 |
Solubility : | 11.5 mg/ml ; 0.0685 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.51 |
Solubility : | 5.2 mg/ml ; 0.031 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 | UN#: | 3261 |
Hazard Statements: | H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
91% | In dichloromethane at 20℃; for 24h; Molecular sieve; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | Stage #1: guanidine hydrochloride With potassium hydroxide In methanol at 20℃; for 0.166667h; Stage #2: (3-fluoro-2-formylphenyl)boronic acid With copper(l) iodide In methanol at 70℃; for 12h; | 3.1. General procedure for the synthesis of 2-aminoquinazolines General procedure: A mixture of guanidine hydrochloride 2a (765 mg, 8 mmol) and potassium hydroxide(441mg, 8 mmol) was dissolved in MeOH (30 mL) and stirred for 10 min at roomtemperature. Then 2-formylbenzeneboronic acid (400 mg, 2.67 mmol) was added to themixture in one portion, followed by CuI (76 mg, 0.4 mmol). Then the mixture heated at 70 °Covernight. The reaction mixture evaporated under reduced pressure and partitioned betweenof aqueous ammonia (30 mL) and of ethyl acetate (120 mL). The organic layer washed withbrine, dried over anhydrous Na2SO4 and the solvent was removed under reduced pressure.The crude product was purified by trituration with ethyl acetate (3 mL) to afford 2-aminoquinazoline 3 (198 mg, 51%) as slightly beige solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde With sodium periodate In tetrahydrofuran; water at 20℃; for 0.333333h; Stage #2: With hydrogenchloride In tetrahydrofuran; water for 2h; | General procedure: To a round bottom flask was added bis(pinacolato)diboron (1.22 g, 4.8 mmol, 1.2 equiv.), substituted 2-bromo benzaldehyde 1a -1h (4.0 mmol, 1.0 equiv.), PdCl2(dppf) (88 mg, 0.12 mmol, 3 mol %) and KOAc (1.18 g, 12 mmol, 3.0 equiv.). The mixture was closed by a septum, purged by argon gas for several times then the dry 1,4-dioxane (15 mL) was then added into the reaction mixture and kept stirring at 90 °C for 8 h. The crude reaction mixture was diluted with EA, extracted by sat. NaCl. The combined organic layer was collected, dried over the Na2SO4 and concentrated in vacuo. The crude products 4a- 4h were subsequently used in the next step. To a solution of 4a -4h (4.0 mol, 1.0 equiv.) in THF: H2O = 10:1 (32 mL), was added NaIO4 (6.0 mmol, 1.5 equiv). The mixture was stirred at room temperature for 20 minutes until homogeneous. HCl (1.0 M in water, 10 mL) was then added, and the mixture was stirred for additional 2 h. After the starting material 4a -4h was consumed as indicated by TLC, The resulting mixture was extracted with DCM (3×50 mL), dried over anhydrous Na2SO4, and concentrated in vacuo. The residue was purified through flash column chromatography by using petroleum ether and ethyl acetate as eluent to give compounds 5a -5h (42-60% yields for two steps). |
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