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CAS No. : | 32446-66-5 | MDL No. : | MFCD07367965 |
Formula : | C15H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UKOXPTLWNQHMJV-UHFFFAOYSA-N |
M.W : | 232.24 | Pubchem ID : | 10657191 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 65.75 |
TPSA : | 64.65 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.54 cm/s |
Log Po/w (iLOGP) : | 1.98 |
Log Po/w (XLOGP3) : | 3.06 |
Log Po/w (WLOGP) : | 2.66 |
Log Po/w (MLOGP) : | 1.56 |
Log Po/w (SILICOS-IT) : | 3.39 |
Consensus Log Po/w : | 2.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.57 |
Solubility : | 0.0627 mg/ml ; 0.00027 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.08 |
Solubility : | 0.0191 mg/ml ; 0.0000824 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.04 |
Solubility : | 0.00211 mg/ml ; 0.00000908 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
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 |
---|---|---|
53% | With tetrakis(triphenylphosphine) palladium(0); 1,3-bis-(diphenylphosphino)propane; silver nitrate In acetone at 40℃; for 24 h; Autoclave; Inert atmosphere | General procedure: The reaction was carried out in an autoclave containing a 10mL Teflon reaction tube. Pd(PPh3)4 (0.02 mmol), DPPP(0.04 mmol), and a magnetic stir bar were placed in the tubewhich was then capped with a stopper and flushed withargon. Then, aryl boronic acid (1 mmol), AgNO3 (1 mmol),and acetone (3 mL) were added to the tube. The tube was putinto the autoclave. Once sealed, the autoclave was purgedseveral times with CO, pressurized to 1 atm at r.t. and thenheated in an oil bath at 40 °C for 24 h. The autoclave wasthen cooled to r.t. and carefully vented to discharge CO in afume hood. Water (10 mL) was added, and the product wasextracted with CH2Cl2 (3 × 15 mL). The organic layers werewashed with brine, dried over Na2SO4, and evaporated. Thecrude product was purified by column chromatography onsilica gel using a mixture of EtOAc and PE as eluent to givethe products. The identity and purity of the product wasconfirmed by 1H NMR and 13C NMR spectroscopy and MSor HRMS spectrometry. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With manganese(IV) oxide In chloroform at 20℃; for 5.5 h; | 4-[(4-Cyanophenyl)carbonylJbenzonitrile (6u). A suspension of 4-[(4- cyanophenyl)(hydroxy)methyl]benzonitrile (lOu) (0.68 g, 2.9 mmol), CHC13 (25 ml) and Mn02 (1.7 g, 17.4 mmol) was stirred for 1 h at it. Mn02 (0.8 g, 8.7 mmol) was added again and the suspension was stirred for 1.5 h at it. The suspension was filtered and to the yellowsolution Mn02 (1.7 g, 17.4 mmol) was added and stirred for 2 h again. After a new addition of Mn02 (0.3 g, 2.9 mmol) and stirring for 1 h the starting material was totally consumed. The Mn02 was filtered off and the filtrate was concentrated at reduced pressure to afford a pale yellow solid 6u (0.57 g, 85percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96.3% | With pyridine; potassium dihydrogenphosphate; palladium diacetate; copper(II) bis(trifluoromethanesulfonate); [5-(diphenylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphane In N,N-dimethyl acetamide at 120℃; for 12 h; | Add N,N-dimethylacetamide (200 mL) to a 500 mL three-necked flask.2-(4-Cyanophenyl)formic acid (II) (35.1 g, 0.2 mol), 4-bromobenzonitrile (III) (72.6 g, 0.4 mol),Potassium phosphate (85.7 g, 0.4 mol), Pd(OAc) 2 (0.45 g, 0.002 mol), CuOTf (12.8 g, 0.06 mol),Pyridine (9.7 g, 0.12 mol) and 4,5-bisdiphenylphosphino-9,9-dimethyloxaxan (2.32 g, 0.004 mol),Stirring, heating to 120 ° C, reaction for 12 hours,The reaction was completely detected by HPLC (2-(4-cyanophenyl)formic acid (II) content was less than 1percent), and the temperature was lowered to room temperature.The solid was slowly added with water, and the solid was dissolved with ethyl acetate and then extracted (50 mL x 3).The resulting organic phase was washed with 5percent aqueous HCl (100 mL) and sat. sodium chloride (100 mL).Dry over anhydrous sodium sulfate, EtOAc (EtOAc m.)The product was obtained as a white solid (44.7 g, yield: 96.3percent). |
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