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CAS No. : | 113118-84-6 | MDL No. : | MFCD03086178 |
Formula : | C12H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ACFVOZGSDCHVGJ-UHFFFAOYSA-N |
M.W : | 183.21 | Pubchem ID : | 15519764 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.06 |
TPSA : | 29.96 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) : | -6.04 cm/s |
Log Po/w (iLOGP) : | 1.64 |
Log Po/w (XLOGP3) : | 1.94 |
Log Po/w (WLOGP) : | 2.56 |
Log Po/w (MLOGP) : | 1.41 |
Log Po/w (SILICOS-IT) : | 3.17 |
Consensus Log Po/w : | 2.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.7 |
Solubility : | 0.365 mg/ml ; 0.00199 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.19 |
Solubility : | 1.17 mg/ml ; 0.0064 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.49 |
Solubility : | 0.00593 mg/ml ; 0.0000324 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.78 |
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% | With sodium carbonate In water; toluene for 2.5 h; Heating / reflux | IA. S-Phenyl-pyridine-3-carbaldehyde: A biphasic mixture of 5- bromo-3-formyl pyridine (0.500 g, 2.69 mmol), Pd(Ph3P)4 (0.155 g, 0.134 mmol), and phenyl boronic acid (0.492 g, 4.03 mmol) in degassed 2.0 M aqueous Na2CO3 (6.0 mL) and toluene (6.7 mL) was heated at reflux for 2.5 h. The reaction was cooled to rt, diluted with water and EtOAc. The layers were separated and the aqueous layer was extracted with EtOAc (Ix). The combined organic layers were washed with brine, dried over Na2SO4, filtered, and concentrated to give an orange- brown oil weighing 0.848 g. Column chromatography on silica gel gave 0.447 g (91percent) of the biaryl compound as a pale yellow solid. 1H NMR (500 MHz, CDCl3) δ: 10.19 (s, IH), 9.07 (s, IH), 9.04 (s, IH), 8.34 (s, IH), 7.62 (d, J = 7.7 Hz, 2H), 7.52 (t, J = 7.7 Hz, 2H), 7.47-7.44 (m, IH). MS 184.2 (M+H)+; 216.2 (M+CH3OH+H)+. |