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CAS No. : | 1124-29-4 | MDL No. : | MFCD10697705 |
Formula : | C7H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OMNAPXPEWSOPER-UHFFFAOYSA-N |
M.W : | 137.14 | Pubchem ID : | 15882189 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 36.45 |
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) : | -6.77 cm/s |
Log Po/w (iLOGP) : | 1.13 |
Log Po/w (XLOGP3) : | 0.51 |
Log Po/w (WLOGP) : | 0.99 |
Log Po/w (MLOGP) : | -0.08 |
Log Po/w (SILICOS-IT) : | 1.17 |
Consensus Log Po/w : | 0.75 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.39 |
Solubility : | 5.59 mg/ml ; 0.0408 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.13 |
Solubility : | 10.1 mg/ml ; 0.0734 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.76 |
Solubility : | 2.41 mg/ml ; 0.0175 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.43 |
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 |
---|---|---|
78% | Stage #1: With hydrogenchloride In water at 100℃; for 5 h; Stage #2: With sodium hydroxide In water |
2- methoxy-5-acetyl pyridine (1.51 g, 10 mmol) was treated with 6N HCl at 100°C for 5 hours. The reaction mixture was neutralized with sodium hydroxide to pH 7 and then extracted several times with DCM. Organic layer was dried over sodium sulfate, evaporated and the residue was crystallized from ethyl acetate to give 5-acetyl-2(lH)- pyridone as a white solid, 1.06 g (78percent). This compound (685.7 mg, 5 mmol) was reacted with iodobenzene (0.84 ml, 7.5 mmol) in the presence of CuI (95 mg, 0.5 mmol) and K2CO3 (691 mg, 5 mmol) in DMF (5 ml) at 1350C overnight. The reaction mixture was diluted with 10percent ammonia (15 ml) and extracted with ethyl acetate. The organic extract was washed with saturated sodium chloride, dried over magnesium sulfate and evaporated. Column chromatography (10percent ethyl acetate-DCM) afforded 407 mg (38percent) of the target compound as a white solid. The 1H NMR spectra was consistent with the structure of Compound 16. |
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