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CAS No. : | 36961-64-5 | MDL No. : | MFCD00800223 |
Formula : | C4H8ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KQHRCXCLILUNBX-UHFFFAOYSA-N |
M.W : | 137.57 | Pubchem ID : | 11018931 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 30.13 |
TPSA : | 52.32 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.42 cm/s |
Log Po/w (iLOGP) : | 0.94 |
Log Po/w (XLOGP3) : | -0.39 |
Log Po/w (WLOGP) : | -0.27 |
Log Po/w (MLOGP) : | -0.39 |
Log Po/w (SILICOS-IT) : | 0.25 |
Consensus Log Po/w : | 0.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.18 |
Solubility : | 90.2 mg/ml ; 0.656 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.25 |
Solubility : | 78.2 mg/ml ; 0.569 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.01 |
Solubility : | 13.4 mg/ml ; 0.0975 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
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: |
* 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 |
---|---|---|
91% | With pyridine; thionyl chloride In chloroform; water | (b) N-[3-(4-homoisotwistyl)]-2-(2-chloroethoxy)acetamide To a mixture of 535 mg of N-[3-(4-homoisotwistyl)]-2-(2-hydroxyethoxy)acetamide and 3 ml of chloroform were added dropwise 300 mg of thionyl chloride in 1 ml of chloroform with stirring over a period of 5 minutes at a temperature below 5° C. The mixture was stirred for one hour below 10° C., and for 15 hours at room temperature. After completion of the reaction, the mixture was cooled and made just weakly acid with 0.6 g of pyridine below 10° C. To this solution were added 15 ml of chloroform and 15 ml of water and the mixture was stirred and then separated. The chloroform layer was washed with water, dried (Na2 SO4) and the solvent was removed to give 0.52 g of brown liquid, Yield 91percent. IR ν(liquid cm-1): 3390 (NH), 1675, 1520 (NHCOCH2 --) |
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