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CAS No. : | 1849-54-3 | MDL No. : | MFCD01318565 |
Formula : | C6H5NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NVLPDIRQWJSXLZ-UHFFFAOYSA-N |
M.W : | 123.11 | Pubchem ID : | 192747 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 31.65 |
TPSA : | 50.19 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) : | -6.69 cm/s |
Log Po/w (iLOGP) : | 0.61 |
Log Po/w (XLOGP3) : | 0.51 |
Log Po/w (WLOGP) : | 0.6 |
Log Po/w (MLOGP) : | -0.84 |
Log Po/w (SILICOS-IT) : | 1.04 |
Consensus Log Po/w : | 0.38 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.35 |
Solubility : | 5.47 mg/ml ; 0.0445 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.13 |
Solubility : | 9.03 mg/ml ; 0.0734 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.35 |
Solubility : | 5.46 mg/ml ; 0.0444 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.06 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
49.4% | With hydrogenchloride In tetrahydrofuran; water at 60℃; for 1 h; | To a stirred solution of 3-methoxymethoxypyridine-4-carbaldehyde (11.0 g, 65.83 mmol) in THF (50 mL) was added 3N HC1 (100 mL) and stirred at 60 °C for 1 h. The reaction mixture was cooled under ice bath and pH was adjusted to 7 with solid K2CO3. Resulting mixture was extracted with EtOAc (5 x 250 mL). The organic layer was dried over sodium sulphate, concentrated under reduced pressure to afford crude product which was purified by column chromatography using silica gel (100-200 mesh) and 23percent . EtOAc/hexane as eluent to afford 3-hydroxy-pyridine-4-carbaldehyde (4.0 g, 32.496 mmol, 49.4 percent) as pale yellow solid. GC-MS: 123 (m/z), 1H-NMR (DMSO-d6, 400 MHz): δ 11.04 (bs,lH), 10.37 (s, 1H), 8.46 (s, 1H), 8.20 (d, 1H, J=4.88 Hz), 7.46 (d, 1H, J=4.88Hz). GC-FID: 99.51percent. |
4 g | With hydrogenchloride In tetrahydrofuran at 60℃; for 1 h; | To a stirred solution of 3-methoxymethoxypyridine-4-carbaldehyde (hg, 65.83 mmol) in THF (50 mL) was added 3N HC1 (100 mL) and stirred at 60°C for 1 hr. The reaction mixture was cooled under ice bath and pH was adjusted to 7 with solid K2C03. Resulting mixture was extracted with EtOAc (250 mL x 5). The organic layer was dried over sodium sulfate, concentrated under reduced pressure to afford 15g of crude which was purified by column chromatography using silica gel (100-200 mesh) and 23percent EtOAc/hexane as eluent to afford 4 g of 3-hydroxy-pyridine- 4-carbaldehyde as pale yellow solid. GC-MS: 123 (mlz), ‘H-NMR (DMSO-d6, 400 MHz): ö 11.04 (bs,1H), 10.37 (s, 1H), 8.46 (s, 1H), 8.20 (d, 1H, J=4.88 Hz), 7.46 (d, 1H, J=4.88Hz). GC-FID:99.5 1percent. |
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