Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 101623-69-2 | MDL No. : | MFCD19441847 |
Formula : | C9H8ClNO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DXVQFTPXVZUWIF-UHFFFAOYSA-N |
M.W : | 245.62 | Pubchem ID : | 10538354 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.84 |
TPSA : | 81.35 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.65 cm/s |
Log Po/w (iLOGP) : | 1.78 |
Log Po/w (XLOGP3) : | 3.02 |
Log Po/w (WLOGP) : | 2.7 |
Log Po/w (MLOGP) : | 1.05 |
Log Po/w (SILICOS-IT) : | -0.16 |
Consensus Log Po/w : | 1.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.21 |
Solubility : | 0.15 mg/ml ; 0.000612 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.39 |
Solubility : | 0.00993 mg/ml ; 0.0000404 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.27 |
Solubility : | 1.33 mg/ml ; 0.00543 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 4.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.8 |
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 |
---|---|---|
97% | With pyridine In dichloromethane at 0 - 20℃; for 1.5 h; | To an ice cold reaction mixture containing p-nitrophenol (1.39 g, 10 mmol) and pyridine (0.81 g, 10 mmol) in dichloromethane (60 mL) was added 1-chloroethyl chloroformate (1.2 mL, 11 mmol). The mixture was stirred at 0° C. for 30 min and then at room temperature for 1 hour. After removing the solvent under reduced pressure, the residue was dissolved in ether, washed with water, 10percent citric acid and water. The ether layer was dried over Na2SO4 and evaporated under reduced pressure to give 2.4 g (97percent) of the title compound (57) as an off-white solid. 1H NMR (CDCl3): 1.93 (d, 3H), 6.55 (q, 1H), 7.42 (d, 2H), 8.28 (d, 2H). |
92% | With pyridine In dichloromethane at 0 - 20℃; for 6 h; | Example 3: 1-iodoethyl 4-nitrophenyl carbonateSTEP A: 1-chloroethyl 4-nitrophenyl carbonate.To a solution of 4-nitrophenol (3.0 g, 21.6 mmol) and pyridine (1.9 mL, 24 mmol) in CH2C12 (48 mL) cooled to 0°C, 1-chloroethyl chloroformate (2.3 mL, 21.6 mmol) was added. The reaction was stirred at room temperature for 5-6 hours, then washed with NaH2PC>4 (5percent) and brine, dried over Na2SC>4 and concentrated affording the title compound (4.88 g, 92percent) as a pale yellow solid. |
92% | at 0 - 20℃; | STEP A: 1-chloroethyl 4-nitrophenyl carbonateTo a solution of 4-nitrophenol (3.0 g, 21.6 mmol) and pyridine (1.9 mL, 24 mmol) cooled to 0°C, 1-chloroethyl chloroformate (2.3 mL, 21.6 mmol) was added. The reaction was stirred at room temperature for 5-6 hours, then washed with Na3/4P04 (5percent) and brine, dried over Na2 S C>4 and concentrated affording the title compound (4.88 g, 92percent) as a pale yellow solid.1H-NMR (CDC13) : 8.32 (2H,m); 7.44 (2H,m); 6.52 ( 1H, q, J=5.8 Hz); 1.94 (3H, d, J=5.5Hz) . |
88% | With pyridine In chloroform at 0 - 20℃; | Step 1: 1-Chloroethylchloroformate (7.8 ml, 72 mmol, 1 eq.) was added to an ice-cold solution of p-nitrophenol (10 g, 72 mmol) in chloroform (100 mL), followed by drop wise addition of pyridine (8.8 ml, 108 mmol, 1.5 eq.) over a period of 20 min. The mixture was stirred in the ice-cold bath for 15 min, and then at room temperature overnight. The reaction mixture was sequentially washed with water, 1 N hydrochloric acid, water, 1 N sodium hydroxide, water, and brine. The organic phase was dried over Na2SO4, and concentrated to give yellow oil which, upon standing, crystallized to afford the corresponding chloroethyl carbonate (15.5 g, 88percent). |
85% | With triethylamine In dichloromethane at 0 - 20℃; | To an ice-cold solution of 4-nitrophenol (2.0 g, 15 mmol) and triethylamine (1.6 g, 16 mmol) in dichloromethane (20 ml) was added a solution of 1-chloroethyl chloroformate (2.1 g, 19 mmol) in dichloromethane, and the mixture was stirred for 15 min at 0 °C and then overnight at room temperature. The mixture was extracted with dichloromethane (50 ml), washed successively with water (50 ml), 0.5 N sodium hydroxide (50 ml), saturated aqueous sodium chloride solution (50 ml), and water (3 x 50 ml), and dried over Na2SO4. The dichloromethane solution was filtered and evaporated under reduced pressure, and the residue was purified by silica gel column chromatography with chloroform (100percent) as eluent to furnish pure 1-chloroethyl 4- nitrophenyl carbonate, as a white solid in 85percent yield. |
1.67 g | Stage #1: With pyridine In dichloromethane at 0 - 4℃; for 0.166667 h; Stage #2: at 20℃; |
First, place a 4-nitro phenol 10g on 250ml flask and dissolved in 100ml of methylene chloride. The reaction was cooled to 0 ~ 4 and slowly added 5.92ml of pyridine. After stirring for 10 minutes and added to 1-chloroethyl chloroformate 8.81ml slowly. Warm to room temperature and then stirred for 30 minutes and stirred overnight. After distillation under reduced pressure and the residue was dissolved in diethyl ether and washed with water, 10wtpercent citric acid solution, water order. Distilled under reduced pressure after dried over anhydrous sodium sulfate phenyl 1-chloro-ethyl-4-nitro-carbonate to give the 1.67g. |
[ 13795-24-9 ]
Benzyl (4-nitrophenyl) carbonate
Similarity: 0.78
[ 3383-72-0 ]
1-(2-Chloroethoxy)-4-nitrobenzene
Similarity: 0.72
[ 67827-72-9 ]
2-Methoxy-5-nitroaniline hydrochloride
Similarity: 0.70
[ 3383-72-0 ]
1-(2-Chloroethoxy)-4-nitrobenzene
Similarity: 0.72
[ 1009-36-5 ]
1-Chloro-2-methoxy-4-nitrobenzene
Similarity: 0.64
[ 28987-59-9 ]
2-Chloro-4-methoxy-1-nitrobenzene
Similarity: 0.64
[ 13795-24-9 ]
Benzyl (4-nitrophenyl) carbonate
Similarity: 0.78
[ 13795-24-9 ]
Benzyl (4-nitrophenyl) carbonate
Similarity: 0.78
[ 3383-72-0 ]
1-(2-Chloroethoxy)-4-nitrobenzene
Similarity: 0.72
[ 67827-72-9 ]
2-Methoxy-5-nitroaniline hydrochloride
Similarity: 0.70