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CAS No. : | 31970-26-0 | MDL No. : | MFCD09813773 |
Formula : | C9H9IO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FJTCRHXSVHRKBR-UHFFFAOYSA-N |
M.W : | 260.07 | Pubchem ID : | 256592 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.16 |
TPSA : | 17.07 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) : | -5.87 cm/s |
Log Po/w (iLOGP) : | 2.28 |
Log Po/w (XLOGP3) : | 2.84 |
Log Po/w (WLOGP) : | 2.88 |
Log Po/w (MLOGP) : | 2.96 |
Log Po/w (SILICOS-IT) : | 3.46 |
Consensus Log Po/w : | 2.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.51 |
Solubility : | 0.0798 mg/ml ; 0.000307 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.86 |
Solubility : | 0.362 mg/ml ; 0.00139 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.09 |
Solubility : | 0.0211 mg/ml ; 0.0000811 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.65 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
38% | With aluminum (III) chloride In carbon disulfide at 5 - 10℃; for 24 h; Inert atmosphere | Iodobenzene (10Og, 0.49 mol) was taken in a dry 1 L 3 neck flask equipped with a N2 inlet and to it 200 ml of CS2 was added. The contents were cooled to 0-50C and then AICI3 (80 g, 0.6 moles) and subsequently propionyl chloride (60 g, 0.64 mol) were added while keeping the temperature (internal) at 5-100C. The contents were stirred for 24 hrs.The reaction mixture was poured into a 5 liter plastic beaker containing 1 L of 10percent HCI + 1 Kg of crushed ice. The resultant slurry was extracted with 1 L of ethyl acetate. The organic layer was separated and washed with 2x500 ml of water and 500 ml of brine. The organic layer was dried over sodium sulphate and concentrated at 400C to give 4'-iodopropiophenone (48 g, 38percent).1H NMR (500 MHz, CDCI3-d) 7.82 (d, 2H), 7.67 (d, J = 8.30 Hz, 2H), 2.96 (q, J = 7.00 Hz, 2H), 1.22 (t, J = 7.32 Hz, 3H) |
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