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CAS No. : | 55240-51-2 | MDL No. : | MFCD03086008 |
Formula : | C12H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OMMKWOVBOKXXQU-UHFFFAOYSA-N |
M.W : | 199.21 | Pubchem ID : | 2762845 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 56.63 |
TPSA : | 50.19 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.84 cm/s |
Log Po/w (iLOGP) : | 1.55 |
Log Po/w (XLOGP3) : | 2.36 |
Log Po/w (WLOGP) : | 2.45 |
Log Po/w (MLOGP) : | 0.5 |
Log Po/w (SILICOS-IT) : | 2.37 |
Consensus Log Po/w : | 1.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.02 |
Solubility : | 0.189 mg/ml ; 0.000951 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.05 |
Solubility : | 0.176 mg/ml ; 0.000883 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.92 |
Solubility : | 0.0239 mg/ml ; 0.00012 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.82 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
57% | Stage #1: With tetrakis(triphenylphosphine) palladium(0) In 1,2-dimethoxyethane for 0.25 h; Inert atmosphere Stage #2: With potassium carbonate In 1,2-dimethoxyethane at 95℃; for 18 h; Inert atmosphere |
2-bromoisonicotinic acid (0.210 g, 1.040 mmol) was dissolved in degassed DME (Volume: 8 ml) under nitrogen. Tetrakis(triphenylphosphine)palladium(0) (0.060 g, 0.052 mmol) was added, the resulting reaction mixture was stirred for 15 min. Then aqueous potassium carbonate (4.16 ml, 8.32 mmol) and phenylboronic acid (0.171 g, 1.403 mmol) were added subsequently. The resulting RM was refluxed at 95° C. for 18 h and then cooled to rt. After filtration over celite the reaction mixture was acidified to pH 3-4 and the white precipitate was filtered off and washed with water This resulted in a white powder after recrystallization from 2-methoxyethanol. Yield: 0.106 g, 57percent. 1H NMR (400 MHz, DMSO-d6): δ 7.44-7.60 (m, 3H), 7.71-7.86 (dd, J=4.9, 1.5 Hz, 1H), 8.05-8.19 (m, 2H), 8.23-8.35 (t, J=1.2 Hz, 1H), 8.79-8.93 (dd, J=5.1, 0.8 Hz, 1H), 13.56-13.97 (s, 1H). UPLC I (ESI) Rt 1.37 min, m/z 200.5 [M+H]+ (92percent). |
47% | With potassium carbonate In waterReflux | To a flask containing 237 mg (1.18 mmol) of 2-bromopyridine-4-carboxylic acid, 213 mg ( 1.75 mmol) of phenylboronic acid, and 26 mg (0.12 mmol) of Pd(OAc)2 was added a large excess of K2CO3 (1627 mg, 1 1.79 mmol) in 20 mL H20. The solution was refluxed overnight to produce a dark black suspension that was filtered to yield a dark black filtrate, which was then acidified to a pH of 4 using 2M HC1 to precipitate 1 10 mg of a white solid (yield = 47percent). NMR (DMSO-d6): δ 7.50 (m, 3H), 7.77 (dd, 1H, J = 5 Hz, \\l = lHz), 8.12 (d, 2H, J = 5 Hz), 8.28 (s, 1H), 8.85 (d, 1H, 3 J = 5 Hz), 13.85 (vbr, 1H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With selenium(IV) oxide In pyridineHeating / reflux | 2-phenyl-4-methylpyridine (6 g, 35.4 mmol) and SeO2 (24 g, 216 mmol) were refluxed in pyridine (100 ml) overnight under argon. The mixture was then filtered through celite while hot. The Celite filter cake was rinsed with pyridine (3x50 ml) and the resulting filtrate evaporated to dryness. The solid thus obtained was triturated in water (200 ml) and filtered off. The resulting brown solid was suspended in a mixture of water (150 ml) and MeOH (200 ml) and made basic by addition of an aqueous NaOH solution. The mixture was then filtered over Celite to removed some insoluble materials. The filtrate was then acidified with concentrated HCl. MeOH was evaporated and the formed precipitate was filtered, washed with water, then small portions Of Et2O (3x20 ml) and finally dried to afford 5.9 g (84percent) of the titled compound as a slightly brown solid. |
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