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CAS No. : | 38469-84-0 | MDL No. : | MFCD09056823 |
Formula : | C8H6N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GCXTYFJQZDWUNU-UHFFFAOYSA-N |
M.W : | 178.15 | Pubchem ID : | 319474 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.47 |
TPSA : | 78.84 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.17 cm/s |
Log Po/w (iLOGP) : | 1.2 |
Log Po/w (XLOGP3) : | 1.71 |
Log Po/w (WLOGP) : | 1.48 |
Log Po/w (MLOGP) : | 0.03 |
Log Po/w (SILICOS-IT) : | -0.35 |
Consensus Log Po/w : | 0.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.23 |
Solubility : | 1.05 mg/ml ; 0.00587 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.98 |
Solubility : | 0.186 mg/ml ; 0.00104 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.99 |
Solubility : | 1.82 mg/ml ; 0.0102 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.81 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302+H312+H332 | 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 |
---|---|---|
92% | With triethylamine; trifluoroacetic anhydride In dichloromethane at 20℃; for 1 h; | Step 2 5-Methoxy-2-nitrobenzonitrile A 100 mL round bottom flask was charged with 5-methoxy-2-nitrobenzamide (2.1 g, 0.01 mol), trifluoroacetic anhydride (2.2 mL), triethylamine (2.9 mL) and CH2Cl2 (30 mL). The resulting solution was stirred at room temperature for 1 h. Work-up: the reaction solution was washed with H2O (30 mL*2). The organic layer was dried over anhydrous Na2SO4 and concentrated in vacuo, to give 1.75 g (92percent) of the product as white solid. MS m/z: 179 (M+H+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With triethylamine; trifluoroacetic anhydride In dichloromethane at 20℃; for 1 h; | A 100 mL round bottom flask was charged with 5-methoxy-2- nitrobenzamide (2.1 g, 0.01 mol), trifluoroacetic anhydride (2.2 mL), triethylamine (2.9 mL) and CH2C12 (30 mL). The resulting solution was stirred at room temperature for 1 h. Work-up: the reaction solution was washed with H20 (30 mL x 2). The organic layer was dried over anhydrous Na2S04 and concentrated in vacuo, to give 1.75 g (92percent) of the product as white solid. MS m/z: 179 (M+H+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | Stage #1: With sodium hydride In tetrahydrofuran at 0℃; for 0.333333 h; Stage #2: at 0 - 20℃; |
Step 1: To a slurry of NaH (60percent in oil)(7.2g, 181 mmol) in anhydrous THF (300 ml_) at O0C was added dropwise anhydrous MeOH (5.8 g, 181 mmol). Once the addition was complete, the resultant mixture was stirred at O0C for an additional 20 min. The slurry was added slowly via cannula to a solution of 5-fluoro-2- benzonitrile (25g, 150 mmol) in THF (100 ml_). The green solution was allowed to slowly warm to RT and stir overnight. Water was slowly added and the aqueous layer was extracted with EtOAc (3x). The combined organic layers were washed with brine, dried over Na2SO4, filtered and concentrated. The crude product was purified via flash chromatography (SiO2: gradient elution, 100:0 to 60:40 hexanes: EtOAc) to afford the nitro compound (23.2 g, 87percent) as a light yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With hydrogen In methanol; ethyl acetate at 20℃; for 0.333333 h; | Step 2: A solution of the nitro compound from Step 1 (6.5 g, 36 mmol) in 4:1 EtOAc: MeOH (150 ml_) in a pressure vessel was degassed with by bubbling N2 through the solution for 10 min. To this solution was added 10percent Pd/C (300 mg). The vessel was sealed and pressurized with H2 to 25 psi. The vessel was then shaken at RT for 20 min. Once the reaction was complete, the vessel was purged with N2. The mixture was filtered through Celite and concentrated. The crude product was purified via flash chromatography (SiO2: gradient elution, 100:0 to 60:40 hexanes: EtOAc) to afford the aniline (6.4 g, 100percent) as a light yellow solid. |
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