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CAS No. : | 66-02-4 | MDL No. : | MFCD00063076 |
Formula : | C9H9I2NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NYPYHUZRZVSYKL-UHFFFAOYSA-N |
M.W : | 432.98 | Pubchem ID : | 6181 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 72.96 |
TPSA : | 83.55 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) : | -9.27 cm/s |
Log Po/w (iLOGP) : | 1.49 |
Log Po/w (XLOGP3) : | -0.46 |
Log Po/w (WLOGP) : | 1.56 |
Log Po/w (MLOGP) : | -0.01 |
Log Po/w (SILICOS-IT) : | 2.38 |
Consensus Log Po/w : | 0.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.33 |
Solubility : | 2.01 mg/ml ; 0.00465 mol/l |
Class : | Soluble |
Log S (Ali) : | -0.83 |
Solubility : | 64.3 mg/ml ; 0.148 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.08 |
Solubility : | 0.358 mg/ml ; 0.000828 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.25 |
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 |
---|---|---|
80% | With hydrogenchloride; dihydrogen peroxide; iodine; acetic acid In water for 0.5 h; Heating | To the solution of 126 tyrosine 28 (2.00g, 11.0mmol) in 130 ice 131 acetic acid (14mL) and 94 HCl (8mL), iodo (2.8g, 11.0mmol) was added. Then 30percent 135 H2O2 was dropped into the solution at 65°C. The mixture was stirred for 30min maintaining the temperature. The solution was cooled to 15°C and treated with 100 water (100mL). The mixture was adjusted pH being 5 with ammonia water to generate precipitate. Then the precipitate was filtered and washed with water to give brown solid 136 29c in 80percent yield. m.p. > 250°C; 1H-NMR (300MHz, DMSO-D2O): δ 7.46 (s, 2H, Ar-H), 4.10 (t, 1H, -CH-), 2.93 (m, 2H, -CH2-). |
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