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CAS No. : | 52129-98-3 | MDL No. : | MFCD18970065 |
Formula : | C10H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ICQBABYHFYWPRD-UHFFFAOYSA-N |
M.W : | 159.18 | Pubchem ID : | 10773246 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.16 |
TPSA : | 40.86 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) : | -5.78 cm/s |
Log Po/w (iLOGP) : | 1.83 |
Log Po/w (XLOGP3) : | 2.1 |
Log Po/w (WLOGP) : | 2.15 |
Log Po/w (MLOGP) : | 1.39 |
Log Po/w (SILICOS-IT) : | 2.49 |
Consensus Log Po/w : | 1.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.39 |
Solubility : | 0.652 mg/ml ; 0.00409 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.59 |
Solubility : | 0.411 mg/ml ; 0.00258 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.21 |
Solubility : | 0.0977 mg/ml ; 0.000614 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.32 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 | UN#: | N/A |
Hazard Statements: | H315-H319 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
89% | As described for the preparation of 4-cyanoacetophenone (Synth. Commun 1994, 887- 890), a mixture of 4-bromopropiophenone (5.65 g, 26.4 mmol), Zn(CN)2 (1.80 g, 15.3 mmol), and Pd(PPh3)4 (2.95 g, 2.6 mmol) was refluxed at 80 C in deoxygenated DMF (35 ml_, stored over 4 A molecular sieves, bubbled with Ar before use) for 18 h. The mixture was partitioned between toluene (100 ml_) and 2N NH4OH (100 ml_). The organic phase was extracted with 2N NH4OH (100 ml_), washed with saturated aqueous NaCI (2 x 100 ml_), dried, and evaporated. A 10 mmol scale reaction was done similarly and the crude products were combined. Flash chromatography (330 g silica, 6/1 petroleum ether - EtOAc) gave white solids (5.17 g, 89%).1 H NMR (CDCI3) delta ppm: 1.22 (t, 3H, J = 7.2 Hz), 3.00 (q, 2H, J = 7.3 Hz), 7.75 (d, 2H, J = 8.8 Hz), 8.03 (d, 2H, J = 8.4 Hz)13C NMR (CDCI3) delta ppm: 7.8, 32.1 , 116.1 , 117.9, 128.3, 132.4, 139.7, 199.2 | |
89% | tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 80℃; for 18h;Heating / reflux; | Step a) 4-Cyanopropiophenone 4-[5-methyl-2-(4-methyl-piperazin-1-yl)-thiazol-4-yl]benzoic acid As described for the preparation of 4-cyanoacetophenone (Synth. Commun 1994, 887-890), a mixture of 4-bromopropiophenone (5.65 g, 26.4 mmol), Zn(CN)2 (1.80 g, 15.3 mmol), and Pd(PPh3)4 (2.95 g, 2.6 mmol) was refluxed at 80 C. in deoxygenated DMF (35 mL, stored over 4 A molecular sieves, bubbled with Ar before use) for 18 h. The mixture was partitioned between toluene (100 mL) and 2N NH4OH (100 mL). The organic phase was extracted with 2N NH4OH (100 mL), washed with saturated aqueous NaCl (2*100 mL), dried, and concentrated in vacuo. A 10 mmol scale reaction was done similarly and the crude products were combined. Flash chromatography (330 g silica, 6/1 petroleum ether-EtOAc) afforded the desired compound as a white solid (5.17 g, 89%). 1H NMR (CDCl3) delta ppm: 1.22 (t, 3H, J=7.2 Hz), 3.00 (q, 2H, J=7.3 Hz), 7.75 (d, 2H, J=8.8 Hz), 8.03 (d, 2H, J=8.4 Hz) 13C NMR (CDCl3) delta ppm: 7.8, 32.1, 116.1, 117.9, 128.3, 132.4, 139.7, 199.2 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 80℃; for 18h; | As described for the preparation of 4-cyanoacetophenone (Synth. Commun 1994, 887-890), a mixture of 4-bromopropiophenone (5.65 g, 26.4 mmol), Zn(CN)2 (1.80 g, 15.3 mmol), and Pd(PPh3)4 (2.95 g, 2.6 mmol) was refluxed at 80 0C in deoxygenated DMF (35 ml_, stored over 4 A molecular sieves, bubbled with Ar before use) for 18 h. The mixture was partitioned between toluene (100 ml.) and 2N NH4OH (100 ml_). The organic phase was extracted with 2N NH4OH (100 ml_), washed with saturated aqueous NaCI (2 x 100 ml_), dried, and evaporated. A 10 mmol scale reaction was done similarly and the crude products were combined. Flash chromatography (330 g silica, 6/1 petroleum ether - EtOAc) gave white solids (5.17 g, 89%).1 H NMR (CDCI3) delta ppm: 1.22 (t, 3H, J = 7.2 Hz), 3.00 (q, 2H, J = 7.3 Hz), 7.75 (d, 2H, J = 8.8 Hz), 8.03 (d, 2H, J = 8.4 Hz)13C NMR (CDCI3) delta ppm: 7.8, 32.1 , 116.1 , 1 17.9, 128.3, 132.4, 139.7, 199.2. |
89% | In N,N-dimethyl-formamide; at 80℃; for 18h; | As described for the preparation of 4-cyanoacetophenone (Synth. Commun 1994, 887-890), a mixture of 4-bromopropiophenone (5.65 g, 26.4 mmol), Zn(CN)2 (1.80 g, 15.3 mmol), and Pd(PPh3)4 (2.95 g, 2.6 mmol) was refluxed at 80 0C in deoxygenated DMF (35 ml_, stored over 4 A molecular sieves, bubbled with Ar before use) for 18 h. The mixture was partitioned between toluene (100 ml.) and 2N NH4OH (100 ml_). The organic phase was extracted with 2N NH4OH (100 ml_), washed with saturated aqueous NaCI (2 x 100 ml_), dried, and evaporated. A 10 mmol scale reaction was done similarly and the crude products were combined. Flash chromatography (330 g silica, 6/1 petroleum ether - EtOAc) gave white solids (5.17 g, 89%).1 H NMR (CDCI3) delta ppm: 1.22 (t, 3H, J = 7.2 Hz), 3.00 (q, 2H, J = 7.3 Hz), 7.75 (d, 2H, J = 8.8 Hz), 8.03 (d, 2H, J = 8.4 Hz)13C NMR (CDCI3) delta ppm: 7.8, 32.1 , 116.1 , 1 17.9, 128.3, 132.4, 139.7, 199.2. |