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CAS No. : | 903129-71-5 | MDL No. : | MFCD08273919 |
Formula : | C11H13Cl2N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WUYSMOCOXBLFKK-UHFFFAOYSA-N |
M.W : | 290.15 | Pubchem ID : | 17998715 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.55 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 72.43 |
TPSA : | 55.32 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) : | -6.35 cm/s |
Log Po/w (iLOGP) : | 3.07 |
Log Po/w (XLOGP3) : | 2.42 |
Log Po/w (WLOGP) : | 2.35 |
Log Po/w (MLOGP) : | 1.53 |
Log Po/w (SILICOS-IT) : | 2.4 |
Consensus Log Po/w : | 2.35 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.21 |
Solubility : | 0.178 mg/ml ; 0.000614 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.22 |
Solubility : | 0.173 mg/ml ; 0.000597 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.67 |
Solubility : | 0.0628 mg/ml ; 0.000216 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.62 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
93% | With hydrogenchloride In 1,4-dioxane; dichloromethane; water at 20℃; for 1 h; | 284 mg compound (h) was dissolved in DCM, 5.7 ml hydrochloric acid in 1,4-dioxane was added, the mixture was stirred at room temperature for 1h. After TLC detection, the compound was dried to give 250 mg beige solid powder compound (i), the yield is 93percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
23% | With triethylamine In dichloromethane at 20℃; for 3 h; | After dissolving 17.67 g Boc anhydride in DCM, compound (g) was added dropwise at 0°C, triethylamine 23.417 ml was added, and the mixture was stirred at room temperature for 3h. After TLC detection, the mixture was washed three times, the organic phase dried with anhydrous Na2SO4, and subjected to column chromatography using DCM: MeOH=20:1(v/v) as the mobile phase, to obtain 4.12g of pale yellow solid compound (h), the yield is 23percent. |
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