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CAS No. : | 1878-69-9 | MDL No. : | MFCD00046548 |
Formula : | C8H7IO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MRSWWBAFGGGWRH-UHFFFAOYSA-N |
M.W : | 262.04 | Pubchem ID : | 3870220 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.7 |
TPSA : | 37.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.04 cm/s |
Log Po/w (iLOGP) : | 1.63 |
Log Po/w (XLOGP3) : | 2.62 |
Log Po/w (WLOGP) : | 1.92 |
Log Po/w (MLOGP) : | 2.55 |
Log Po/w (SILICOS-IT) : | 2.5 |
Consensus Log Po/w : | 2.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.39 |
Solubility : | 0.108 mg/ml ; 0.00041 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.05 |
Solubility : | 0.232 mg/ml ; 0.000885 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.13 |
Solubility : | 0.195 mg/ml ; 0.000745 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.75 |
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 |
---|---|---|
83% | With sodium hydroxide In water for 4 h; Heating / reflux | A solution of 0.2 g of (3-iodophenyl)acetonitrile in 1.0 ml of a 1.0M aqueous sodium hydroxide solution is brought to reflux for 4 hours. The solution is extracted with diethyl ether and the aqueous phase is acidified with a 1.0M hydrochloric acid solution. The solution derived from extracting with diethyl ether is washed with water, dried over sodium sulphate, filtered and then evaporated under reduced pressure to produce 0.17 g of the expected product. Yield: 83percent 1H NMR (DMSO) δ (ppm): 7.65 (s, 1H), 7.5 (d, 1H), 7.3 (d, 1H), 7.1 (m, 1H), 3.6 (s, 2H) |
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