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. : | 172168-01-3 | MDL No. : | MFCD03424831 |
Formula : | C11H10Cl2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XYMHCPKOFUYEPU-UHFFFAOYSA-N |
M.W : | 261.10 | Pubchem ID : | 2758177 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.27 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 62.36 |
TPSA : | 43.37 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) : | -5.67 cm/s |
Log Po/w (iLOGP) : | 2.33 |
Log Po/w (XLOGP3) : | 3.13 |
Log Po/w (WLOGP) : | 3.13 |
Log Po/w (MLOGP) : | 2.7 |
Log Po/w (SILICOS-IT) : | 3.62 |
Consensus Log Po/w : | 2.98 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.38 |
Solubility : | 0.109 mg/ml ; 0.000419 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.71 |
Solubility : | 0.0509 mg/ml ; 0.000195 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.47 |
Solubility : | 0.00891 mg/ml ; 0.0000341 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.78 |
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 |
---|---|---|
92% | With sodium hydride In tetrahydrofuranInert atmosphere; Reflux | Ethyl 3,5-dichlorobenzoate (5 g, 22.8 mmol) and sodium hydride (1.10 g, 27.4 mmol) were dissolved in 35 mL THF under N2. Then the solution was added 7.8 mL ethyl acetate slowly at room temperature and refluxed overnight. The solvent was removed under reduced pressure. The residue was extracted with ethyl acetate, washed with water and brine, and dried over Na2SO4. Flash column chromatography gave 5.5 g (92percent) of 3-(3,5-dichlorophenyl)-3-oxopropanoate 5 as orange oil. 1H NMR (400 MHz, DMSO-d6) δ 7.98-7.91 (m, 3H), 4.27 (s, 2H), 4.12 (q, J = 7.1 Hz, 2H), 1.18 (t, J = 7.1 Hz, 3H). MS (ESI, m/z): 262.0 [M+H]+. |
[ 2881-63-2 ]
Ethyl 3-(4-chlorophenyl)-3-oxo-propionate
Similarity: 0.96
[ 19112-35-7 ]
Ethyl (2-chlorobenzoyl)acetate
Similarity: 0.95
[ 53090-43-0 ]
Ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
Similarity: 0.93
[ 60868-41-9 ]
Ethyl 3-(2,4-dichlorophenyl)-3-oxopropanoate
Similarity: 0.90
[ 200214-60-4 ]
Ethyl 2-(3,5-dichlorophenyl)acetate
Similarity: 0.84
[ 2881-63-2 ]
Ethyl 3-(4-chlorophenyl)-3-oxo-propionate
Similarity: 0.96
[ 19112-35-7 ]
Ethyl (2-chlorobenzoyl)acetate
Similarity: 0.95
[ 53090-43-0 ]
Ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
Similarity: 0.93
[ 60868-41-9 ]
Ethyl 3-(2,4-dichlorophenyl)-3-oxopropanoate
Similarity: 0.90
[ 200214-60-4 ]
Ethyl 2-(3,5-dichlorophenyl)acetate
Similarity: 0.84
[ 2881-63-2 ]
Ethyl 3-(4-chlorophenyl)-3-oxo-propionate
Similarity: 0.96
[ 19112-35-7 ]
Ethyl (2-chlorobenzoyl)acetate
Similarity: 0.95
[ 53090-43-0 ]
Ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
Similarity: 0.93
[ 60868-41-9 ]
Ethyl 3-(2,4-dichlorophenyl)-3-oxopropanoate
Similarity: 0.90
[ 200214-60-4 ]
Ethyl 2-(3,5-dichlorophenyl)acetate
Similarity: 0.84
[ 2881-63-2 ]
Ethyl 3-(4-chlorophenyl)-3-oxo-propionate
Similarity: 0.96
[ 19112-35-7 ]
Ethyl (2-chlorobenzoyl)acetate
Similarity: 0.95
[ 53090-43-0 ]
Ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
Similarity: 0.93
[ 60868-41-9 ]
Ethyl 3-(2,4-dichlorophenyl)-3-oxopropanoate
Similarity: 0.90
[ 34966-52-4 ]
Ethyl 3,4-dichlorophenylglyoxylate
Similarity: 0.81