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CAS No. : | 129421-32-5 | MDL No. : | MFCD09743547 |
Formula : | C7H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QWQZJEXJTYAPGE-UHFFFAOYSA-N |
M.W : | 137.14 | Pubchem ID : | 11007968 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 35.11 |
TPSA : | 31.35 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) : | -6.5 cm/s |
Log Po/w (iLOGP) : | 1.58 |
Log Po/w (XLOGP3) : | 0.9 |
Log Po/w (WLOGP) : | 0.85 |
Log Po/w (MLOGP) : | 0.28 |
Log Po/w (SILICOS-IT) : | 1.74 |
Consensus Log Po/w : | 1.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.7 |
Solubility : | 2.73 mg/ml ; 0.0199 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.14 |
Solubility : | 9.86 mg/ml ; 0.0719 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.03 |
Solubility : | 1.29 mg/ml ; 0.00942 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.41 |
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 |
---|---|---|
5.7% | With potassium carbonate In N,N-dimethyl-formamide at 20 - 90℃; | a-1) Preparation of 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine2,3-Dihydroxypyridine (2.22 g, 20.0 mmol) was dissolved in N,N'-dimethylformamide (100 mL), and added potassium carbonate (5.52 g, 40.0 mmol) at room temperature. 5 minutes after, 1,2-dibromoethane (2.6 mL, 30.0 mmol) was added at the same temperature, and stirred at 90° C. overnight. The reaction solution was reverted to room temperature, filtered, and the obtained filtrate was concentrated in vacuo. Then, the obtained residue was added ethyl acetate. The suspension was filtered, washed ethyl acetate, and concentrated in vacuo. The title compound (157 mg (yield 5.7percent)) was obtained as a colorless oil.1H-NMR (CDCl3) δ: 4.26-4.28 (2H, m), 4.42-4.44 (2H, m), 6.94 (1H, dd, J=5.6, 7.6 Hz), 7.28 (1H, dd, J=1.2, 7.6 Hz), 7.69 (1H, dd, J=1.2, 5.6 Hz). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
6.9 g | With potassium carbonate; sodium iodide In acetonitrile at 100℃; for 20 h; Inert atmosphere | A solution of 2,3-dihydroxy pyridine (10.0 g, 0.09 mole) in acetonitrile (200 mL) under N2 at 25 °C, was added potassium carbonate (99.4 g, 0.72 mole), 1-bromo 2-chloro ethane (25.7 g, 0.18 mole), sodium iodide (1.3 g, 0.009 mole) and heated to 100 °C for 20 hours. Reaction mixture was filtered through celite, and washed with ethyl acetate (50 mL x 2). The filtrate was concentrated under vacuum to obtain the title compound. Yield: 6.9 g; lH - NMR (DMSO- 6, 400 MHz) δ ppm: 4.22- 4.24 (d, 2H), 4.37 - 4.39 (d, 2H), 6.90 - 6.95 (m, 1H), 7.26 - 7.28 (d,J = 0.9,7.8 Hz, 1H), 7.72 - 7.73 (d, J = 1.0, 4.4 Hz, 1H), Mass (m/z): 137.9 (M+H)+. |
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