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CAS No. : | 5326-39-6 | MDL No. : | MFCD00024196 |
Formula : | C7H6INO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DKYCDXAZCHMPSJ-UHFFFAOYSA-N |
M.W : | 263.03 | Pubchem ID : | 138455 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.95 |
TPSA : | 45.82 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) : | -5.94 cm/s |
Log Po/w (iLOGP) : | 1.73 |
Log Po/w (XLOGP3) : | 2.77 |
Log Po/w (WLOGP) : | 2.51 |
Log Po/w (MLOGP) : | 2.92 |
Log Po/w (SILICOS-IT) : | 1.09 |
Consensus Log Po/w : | 2.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.55 |
Solubility : | 0.0735 mg/ml ; 0.00028 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.39 |
Solubility : | 0.108 mg/ml ; 0.000409 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.12 |
Solubility : | 0.201 mg/ml ; 0.000764 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.98 |
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 |
---|---|---|
53% | With 2.9-dimethyl-1,10-phenanthroline; oxygen; copper (I) acetate; silver sulfate; sodium iodide In dimethyl sulfoxide at 160℃; for 24 h; Schlenk technique | Silak reaction tube equipped with a magnetic stirrer was charged with 6.2 mg of silver sulfate,21.8 mg of copper acetate, 12.5 mg of 2,9-dimethyl-1,10-o-phenanthroline,36.2 mg of 2-nitro-4-methylbenzoic acid and 45 mg of sodium iodide4 mL of dimethyl sulfoxide. Heat 160 ° C in the presence of oxygenReaction for 24 hours. After the reaction was completed, distilled water was added to quench the reaction,Extraction with ethyl acetate 3 times, each time 10mL,The combined organic phases were concentrated to give 27.9 mg of 2-nitro-4-methyliodobenzene,The yield is 53percent. |
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