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CAS No. : | 374068-01-6 | MDL No. : | MFCD06739036 |
Formula : | C5H3ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DUCXUPKLVVSJKA-UHFFFAOYSA-N |
M.W : | 158.54 | Pubchem ID : | 11094906 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 34.0 |
TPSA : | 63.08 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) : | -6.78 cm/s |
Log Po/w (iLOGP) : | 0.97 |
Log Po/w (XLOGP3) : | 0.69 |
Log Po/w (WLOGP) : | 0.83 |
Log Po/w (MLOGP) : | -0.2 |
Log Po/w (SILICOS-IT) : | 0.97 |
Consensus Log Po/w : | 0.65 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.64 |
Solubility : | 3.67 mg/ml ; 0.0231 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.59 |
Solubility : | 4.06 mg/ml ; 0.0256 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.63 |
Solubility : | 3.72 mg/ml ; 0.0234 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.33 |
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 |
---|---|---|
Multi-step reaction with 4 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 1 h / Reflux 1.3: 19 h / 20 °C / Reflux; Inert atmosphere 2.1: sodium hydrogen sulfide / N,N-dimethyl-formamide / 1 h / 20 °C 3.1: triethylamine / N,N-dimethyl-formamide / 3.75 h / 20 °C / Inert atmosphere 4.1: potassium hydrogenfluoride / methanol; water / 1 h | ||
Multi-step reaction with 5 steps 1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 1 h / Reflux 2: triethylamine / dichloromethane / 19 h / 20 °C / Reflux 3: sodium hydrogen sulfide / N,N-dimethyl-formamide / 1 h / 20 °C 4: triethylamine / N,N-dimethyl-formamide / 3.75 h / 20 °C / Inert atmosphere 5: potassium hydrogenfluoride; water / methanol / 1 h | ||
Multi-step reaction with 5 steps 1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 20 °C / Reflux 2: triethylamine / dichloromethane / 19 h / 20 °C / Reflux; Inert atmosphere 3: sodium hydrogensulfide / N,N-dimethyl-formamide / 1 h / 20 °C 4: triethylamine / N,N-dimethyl-formamide / 3.75 h / 20 °C / Inert atmosphere 5: potassium hydrogenfluoride; water / methanol / 1 h |
Multi-step reaction with 4 steps 1.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 1 h / Reflux 1.2: 29 h / 20 °C / Reflux; Inert atmosphere 2.1: sodium hydrogensulfide / N,N-dimethyl-formamide / 1 h / 20 °C 3.1: triethylamine / N,N-dimethyl-formamide / 3.75 h / 20 °C / Sonication; Inert atmosphere 4.1: water; potassium hydrogen difluoride / methanol / 1 h |
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