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CAS No. : | 22282-65-1 | MDL No. : | MFCD09702484 |
Formula : | C6H6IN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RZRJLVROVUWDKL-UHFFFAOYSA-N |
M.W : | 219.02 | Pubchem ID : | 12691322 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.92 |
TPSA : | 12.89 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) : | -6.29 cm/s |
Log Po/w (iLOGP) : | 1.89 |
Log Po/w (XLOGP3) : | 1.9 |
Log Po/w (WLOGP) : | 1.99 |
Log Po/w (MLOGP) : | 1.75 |
Log Po/w (SILICOS-IT) : | 2.82 |
Consensus Log Po/w : | 2.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.95 |
Solubility : | 0.246 mg/ml ; 0.00112 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.79 |
Solubility : | 3.52 mg/ml ; 0.0161 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.37 |
Solubility : | 0.0936 mg/ml ; 0.000428 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-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 hydrogen iodide; sodium iodide In water at 140℃; for 168 h; | 4-Chloropicoline (10 g, 78 mmol), sodium iodide (17.8 g, 118 mmol) and hydroiodic acid (57percent, 26 mL, 196 mmol) were heated in a sealed class tube at 140C for 7 days. The reac- tion mixture was poured into ice water and neutralized by addition of sodium hydroxide. This mixture was extracted three times with dichloromethane (300 mL each). The com- bined organic extracts were dried with magnesium sulfate, filtered and evaporated. The desired product was obtained as an off-white solid (14.7 g, 85percent) and used without any further purification for the next step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
22% | With sodium iodide In acetonitrile for 33 h; Heating / reflux | 4-Iodo-2-methylpyridine and (4-IODO-2-PYRIDYL) methylacetate : 2- ( ( (TETT-BUTYLDIMETHYLSILYL) OXY) METHYL)-4-CHLOROPYRIDINE (600 mg, 2.33 MMOL), dry sodium iodide (5 g) and freshly distilled acetyl chloride (0. 7. mL, 9.78 MMOL) in 6 mL of anhydrous ACETONITRILE were REFLUXED under nitrogen for 33 hours. Aqueous 10percent K2CO3/5percent NAHSO3 was added and the mixture extracted three times with chloroform. After drying (NA2SO4) and evaporation of the chloroform, flash chromatography (hexane/EtOAc 9 : 1) yielded 110 mg (22percent) of 4-Iodo-2- METHYLPYRIDINE as a white solid and 290 mg (45percent) of (4-iodo-2-pyridyl) methylacetate as a white solid. 4-Iodo-2-methypyridine: 1H NMR (CHO) 8 8.06 (d, LH, *5. 2 Hz, H-6); 7.48 (d, 1H, J=1.1 Hz, H- 3); 7.38 (dd, 1H, J1=5. 2, 1. 4 Hz, H-5); 2.41 (s, 3H, CH3) ;13C NMR (CDCl3) 8 159.8 (C-2), 149.8 (C-6), 133.0 (C-3), 130.4 (C-5), 106.3 (C-4), 24.5 (CH3). (4-iodo-2-pyridyl) METHYLACETATE : 1H NMR (CDCl3) 8 8.16 (d, 1H, J=5. 2 Hz, H-6); 7.66 (d, LH, J=1. 0 Hz, H-3); 7.54 (dd, 1H, J1=5. 2,. J2=1. 6 Hz, H-5); 5.09 (s, 2H, CH2) ; 2.11 (s, 3H, CH3) ; 13C NMR (CDCTS) 8 170.9 (CO), 157.1 (C-2), 150.1 (C-6), 132.5 (C-3), 131.3 (C-5), 106.6 (C-4), 66.3 (CH2), 21.3 (CH3). |
[ 590371-73-6 ]
4-Iodo-2-(trifluoromethyl)pyridine
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