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Limited Quantity | USD 15-60 |
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CAS No. : | 157014-35-2 | MDL No. : | MFCD03730100 |
Formula : | C9H8BrFO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OKLFPKDKQYVRNJ-UHFFFAOYSA-N |
M.W : | 247.06 | Pubchem ID : | 5119591 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.96 |
TPSA : | 26.3 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) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 1.88 |
Log Po/w (XLOGP3) : | 2.47 |
Log Po/w (WLOGP) : | 2.83 |
Log Po/w (MLOGP) : | 2.3 |
Log Po/w (SILICOS-IT) : | 3.14 |
Consensus Log Po/w : | 2.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.07 |
Solubility : | 0.21 mg/ml ; 0.000848 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.67 |
Solubility : | 0.532 mg/ml ; 0.00215 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.02 |
Solubility : | 0.0238 mg/ml ; 0.0000964 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.77 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501 | UN#: | 3261 |
Hazard Statements: | H302-H335-H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
The following compounds were synthesised by substantially the same procedure as Reference Example 1. ... 2-Bromo-2'-trifluoromethylacetone, 2-Bromo-3'-(2-methoxyethoxy)acetophenone, 2-(Bromoacetyl)furan, 2-Bromo-3'-fluoro-4'-methoxyacetophenone, 2-Bromo-2'-fluoro-4'-methoxyacetophenone, 2-Bromo-4'-(2-fluoroethoxy)acetophenone, 2-Bromo-3'-(2-fluoroethoxy)acetophenone, 2-Bromo-5'-bromo-2',4'-diethoxypropiophenone, ... | ||
Typical examples of the halomethyl phenyl ketones (2) wherein X is a bromine atom include 2 -bromoacetophenone, ... 2-bromo-4'-chloro-2'-fluoroacetophenone, 2-bromo-2',4'-difluoroacetophenone, 2-bromo-4'-bromo-2'-fluoroacetophenone, 2-bromo-2'-fluoro-4'-methylacetophenone, 2-bromo-2'-fluoro-4'-methoxyacetophenone, 2-bromo-4'-ethoxy-2'-fluoroacetophenone, 2-bromo-4'-chloro-2'-ethoxyacetophenone, 2-bromo-4'-bromo-2'-ethoxyacetophenone, ... |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 106 2-Bromo-2'-fluoro-4'-methoxyacetophenone (VI) Following the general procedure of EXAMPLE 100 and making non-critical variations but starting with 2'fluoro-4'-methoxyacetophenone (Aldrich Chemical Co.), the title compound is obtained, mp 67-69; NMR (CDCl3, TMS) 7.95, 6.79, 6.64, 4.48δ; HRMS (EI, m/z) calculated for C9 H8 BrFO2 M+ found=246 and 248. |
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