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. : | 55954-23-9 | MDL No. : | MFCD00018381 |
Formula : | C9H8Cl2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SRCVNBFTEARRJY-UHFFFAOYSA-N |
M.W : | 219.07 | Pubchem ID : | 2734106 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.33 |
TPSA : | 26.3 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) : | -5.35 cm/s |
Log Po/w (iLOGP) : | 2.59 |
Log Po/w (XLOGP3) : | 3.22 |
Log Po/w (WLOGP) : | 2.71 |
Log Po/w (MLOGP) : | 3.11 |
Log Po/w (SILICOS-IT) : | 3.32 |
Consensus Log Po/w : | 2.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.37 |
Solubility : | 0.0934 mg/ml ; 0.000426 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.44 |
Solubility : | 0.0786 mg/ml ; 0.000359 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.12 |
Solubility : | 0.0167 mg/ml ; 0.0000762 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.82 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H227-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 |
---|---|---|
95% | Reflux | To a solution of 2,4-dichlorophenylacetic acid (3.5 g, 17.1 mmol) in MeOH (100 mL) was added concentrated H2SO4 (20 drops). After the reaction mixture was heated at reflux overnight, the solvent was removed in vacuo. The residue was diluted with cold water and extracted with EtOAc. The combined organic layer was washed with saturated NaHCO3, brine, dried over Na2SO4, and filtered. The solvent was removed in vacuo, and the crude product was purified by column chromatography with (4:1 hexanes/EtOAc) to give 8 (3.56 g, 95percent) as a clear oil: 1H NMR (DMSO-d6) δ 7.40 (s, 1H), 7.22 (d, J = 1.5 Hz, 2H), 3.74 (s, 2H), 3.71 (s, 3H). |
84.1% | at 60℃; for 1 h; | [0196] 2-(2,4-Dichlorophenyl)acetic acid (1.0 g, 4.9mmol) in MeOH (20 mL) saturated with HCI gas was stirredat 60° C. for 1 hr. After the starting material was consumedcompletely detected by TLC, the solution was concentrated invacuum to get the title compound (0.9 g, 84.1 percent) as yellow oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 21 h; | Reference Example-5 After 2-(2,4-Dichlorophenyl) acetic acid (9.86 g, 48.1 mmol) was dissolved in DMF (50 mL), potassium carbonate (6.65 g, 48.1 mmol) was added thereto, and methyl iodide (21.6 g, 144 mmol) was added thereto, followed by stirring at room temperature for 21 hours. After the reaction was completed, 2N hydrochloric acid (100 mL) was added to the reaction solution, and the resultant product was extracted with ethyl acetate (50 mL*1, 30 mL*2). The organic layer was washed with a saturated saline solution (10 mL), dried over anhydrous magnesium sulfate, and concentrated under reduced pressure, whereby a brown oily crude product (15.1 g) was obtained. This was purified by silica gel column chromatography (hexane:ethyl acetate=5:1), whereby methyl 2-(2,4-dichlorophenyl) acetate (10.7 g, yield: quantitative) was obtained as a colorless oily material. 1H-NMR (400 MHz, CDCl3): δ3.72 (s, 3H), 3.75 (s, 2H), 7.22 (d, J=1.2 Hz, 2H), 7.41 (t, J=1.2 Hz, 1H). |
[ 53088-68-9 ]
Methyl (3-Chlorophenyl)acetate
Similarity: 0.96
[ 40061-54-9 ]
Ethyl 2-(2-chlorophenyl)acetate
Similarity: 0.94
[ 200214-60-4 ]
Ethyl 2-(3,5-dichlorophenyl)acetate
Similarity: 0.94
[ 53088-68-9 ]
Methyl (3-Chlorophenyl)acetate
Similarity: 0.96
[ 40061-54-9 ]
Ethyl 2-(2-chlorophenyl)acetate
Similarity: 0.94
[ 200214-60-4 ]
Ethyl 2-(3,5-dichlorophenyl)acetate
Similarity: 0.94
[ 53088-68-9 ]
Methyl (3-Chlorophenyl)acetate
Similarity: 0.96
[ 40061-54-9 ]
Ethyl 2-(2-chlorophenyl)acetate
Similarity: 0.94
[ 200214-60-4 ]
Ethyl 2-(3,5-dichlorophenyl)acetate
Similarity: 0.94