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CAS No. : | 144989-28-6 | MDL No. : | MFCD12174993 |
Formula : | C10H7Cl2NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PFODBNXVEZUPHE-UHFFFAOYSA-N |
M.W : | 244.07 | Pubchem ID : | 19100995 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.6 |
TPSA : | 42.09 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.31 cm/s |
Log Po/w (iLOGP) : | 2.43 |
Log Po/w (XLOGP3) : | 3.49 |
Log Po/w (WLOGP) : | 3.26 |
Log Po/w (MLOGP) : | 2.49 |
Log Po/w (SILICOS-IT) : | 3.63 |
Consensus Log Po/w : | 3.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.86 |
Solubility : | 0.0334 mg/ml ; 0.000137 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.06 |
Solubility : | 0.0214 mg/ml ; 0.0000878 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.6 |
Solubility : | 0.00616 mg/ml ; 0.0000252 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.75 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
85% | With 5,10,15,20-tetrakis(pentafluorophenyl)-21H,23H-porphyrin iron(III) chloride In 1,2-dichloro-ethane for 48h; Molecular sieve; Reflux; Inert atmosphere; |
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