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CAS No. : | 873-76-7 | MDL No. : | MFCD00004652 |
Formula : | C7H7ClO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PTHGDVCPCZKZKR-UHFFFAOYSA-N |
M.W : | 142.58 g/mol | Pubchem ID : | 13397 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 37.58 |
TPSA : | 20.23 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) : | -5.78 cm/s |
Log Po/w (iLOGP) : | 1.92 |
Log Po/w (XLOGP3) : | 1.96 |
Log Po/w (WLOGP) : | 1.68 |
Log Po/w (MLOGP) : | 2.14 |
Log Po/w (SILICOS-IT) : | 2.33 |
Consensus Log Po/w : | 2.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.39 |
Solubility : | 0.586 mg/ml ; 0.00411 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.01 |
Solubility : | 1.39 mg/ml ; 0.00977 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.82 |
Solubility : | 0.217 mg/ml ; 0.00152 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
82% | Stage #1: With T3P; dimethyl sulfoxide In ethyl acetate at 20℃; Inert atmosphere; Green chemistry Stage #2: at 60 - 70℃; Inert atmosphere; Green chemistry |
General procedure: To a solution of alcohol (1.0 mmol) in a mixture of solvents ethyl acetate (4 mL) and DMSO (2 mL), was added T3P® (2 mmol, 50 percent solution in ethyl acetate), the resulting reaction mixture was stirred at room temperature for 1-2 h under nitrogen atmosphere. The reaction was monitored by TLC. β-ketoester/β-oxodithioester (1.0 mmol) and urea (1.5 mmol) were added and stirred further 4-6 h at 60-70 °C. After completion of the reaction, solvent was evaporated and mixture was poured into crushed ice. Stirring was continued for several minutes. The solid product was filtered, washed with cold water and recrystallized from ethanol to get pure product. |