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CAS No. : | 56172-36-2 | MDL No. : | MFCD11101014 |
Formula : | C9H6O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SDFAGAYNULBGAX-UHFFFAOYSA-N |
M.W : | 178.14 | Pubchem ID : | 12208972 |
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 : | 2.0 |
Molar Refractivity : | 45.2 |
TPSA : | 70.67 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.93 cm/s |
Log Po/w (iLOGP) : | 1.01 |
Log Po/w (XLOGP3) : | 2.05 |
Log Po/w (WLOGP) : | 1.84 |
Log Po/w (MLOGP) : | 0.49 |
Log Po/w (SILICOS-IT) : | 1.25 |
Consensus Log Po/w : | 1.33 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.68 |
Solubility : | 0.37 mg/ml ; 0.00208 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.16 |
Solubility : | 0.123 mg/ml ; 0.000688 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.08 |
Solubility : | 1.47 mg/ml ; 0.00826 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.14 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
100% | With boron tribromide In dichloromethane at -78 - 20℃; for 4 h; | Step 1: Preparation of 2-carboxy-5-hydroxybenzofuran. 2-Carboxy-5-methoxybenzofuran (1.0 g, 5.2 mmol) was dissolved in anhydrous dichloromethane (25 ml) and cooled to -78° C. A 1 M solution of borontribromide (15.6 ml) in dichloromethane was added slowly. The reaction mixture was allowed to warm to ambient temperature under an atmosphere of nitrogen, and stirred 4 hours. The solution was quenched with aqueous ammonium chloride (20 ml) and extracted with ethyl acetate. The aqueous layer was washed with water and dried over sodium sulfate. 0.9 g (100percent) of crude product was obtained. 1H NMR(CD3OD) δ=6.84 (dd, 1H), 6.95 (d, 1H), 7.17 (s, 1H), 7.32 (d, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With boron tribromide In dichloromethane at -40 - 20℃; for 1 h; | A solution of 5-methoxybenzofuran-2-carboxylic acid ethyl ester (5.506 g, 25 mmol) in anhydrous CH2Cl2 (15 mL) was cooled to -40 0C under N2 atmosphere. BBr3 (1.0 M in CH2Cl2, 27 mL) was added over 1 h using dropping funnel. The reaction mixture was allowed to warm to room temperature. After over-night, the reaction mixture was cooled in an ice-bath and quenched with brine (100 mL) and extracted with ethyl acetate (3 x 100 mL), dried (Na2SO4) and concentrated. Finally dried under high vacuum to furnish 3.11 g (70percent) of the desired product 2.1H NMR (DMSO-d6, 300 MHz): δ 13.3 (s, IH), 7.48 (m, 2H), 7.02 (s, IH), 6.94 (m, IH); LCMS (m/z): 179 (MH+). |
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