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CAS No. : | 10128-71-9 | MDL No. : | MFCD00234165 |
Formula : | C6H5NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JEHGATQUCUYHJL-UHFFFAOYSA-N |
M.W : | 139.11 | Pubchem ID : | 459503 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 33.22 |
TPSA : | 70.42 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) : | -6.74 cm/s |
Log Po/w (iLOGP) : | 0.87 |
Log Po/w (XLOGP3) : | 0.57 |
Log Po/w (WLOGP) : | 0.49 |
Log Po/w (MLOGP) : | -1.72 |
Log Po/w (SILICOS-IT) : | 0.27 |
Consensus Log Po/w : | 0.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.44 |
Solubility : | 5.06 mg/ml ; 0.0363 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.62 |
Solubility : | 3.33 mg/ml ; 0.0239 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.8 |
Solubility : | 22.3 mg/ml ; 0.16 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.18 |
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 |
---|---|---|
91% | Stage #1: With sulfuric acid; sodium nitrite In water at 10 - 80℃; Stage #2: at 65℃; Stage #3: With ammonia In water |
Step B: 3-Hydroxyisonicotinic acid: 3-Aminoisonicotinic acid (108.86 g, 788.13 mmol) was dissolved in water (1740 mL) then treated with sulfuric acid (84.020 mL, 1576.3 mmol). The yellow slurry was cooled to <10° C. and a solution of sodium nitrite (60.359 g, 874.83 mmol) in water (510 mL) was added dropwise while maintaining the temperature at <10° C. The solution was heated to 80° C., which caused a thick precipitate to form. The suspension was cooled to 65° C. and treated with glacial acetic acid (88 mL, in a continuous pour) followed by concentrated ammonium hydroxide (190 mL) to a final pH of approximately 4.5. The solids were collected by vacuum filtration and washed with cold water. After air-drying 16 hours, a free-flowing granular solid was obtained (99.37 g, 91percent). |
88% | With sulfuric acid; sodium nitrite In water at 80℃; for 0.25 h; | To a suspension of 3-amino-isonicotinic acid (2.1 g, 15.2 mmol) in water (35 ml) was added concentrated sulphuric acid (1.5 ml). The solution was cooled to 50C and vigorously stirred before a solution of sodium nitrite (1.05 g, 15.2 mmol) in water (10 ml) was added. The suspension was slowly heated to 8O0C and held at this temperature for 15 minutes, then cooled to 650C and acetic acid (1.5 ml) was added. The pH of the solution was adjusted to pH 4.5 by the addition of concentrated ammonia solution (approximately 3.5 ml) then the mixture was placed in the refrigerator overnight. The resultant precipitate was collected by filtration, washed with water (20 ml) and dried under vacuum to afford the title compound as a yellow solid (1.85 g, 88percent). IH NMR (d4-Me0H, 400 MHz) 8.37 (s, IH), 8.09 (d, J = 5.5 Hz, IH), 7.81 (d, J = 5.5 Hz, IH). |
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