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CAS No. : | 880870-13-3 | MDL No. : | MFCD09909843 |
Formula : | C6H5BrClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UUWWGXPWPZJEMG-UHFFFAOYSA-N |
M.W : | 222.47 | Pubchem ID : | 49853415 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.44 |
TPSA : | 22.12 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) : | -5.9 cm/s |
Log Po/w (iLOGP) : | 2.18 |
Log Po/w (XLOGP3) : | 2.48 |
Log Po/w (WLOGP) : | 2.51 |
Log Po/w (MLOGP) : | 1.52 |
Log Po/w (SILICOS-IT) : | 2.67 |
Consensus Log Po/w : | 2.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.16 |
Solubility : | 0.154 mg/ml ; 0.000692 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.59 |
Solubility : | 0.573 mg/ml ; 0.00258 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.63 |
Solubility : | 0.0524 mg/ml ; 0.000236 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.82 |
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 |
---|---|---|
45% | at 0 - 55℃; for 3 h; | 2-Chloro-4-methoxypyridine (13.3 g, 92.6 mmol) was dissolved in concentrated sulfuric acid (65 ml), N-bromosuccinimide (16.5 g, 92.6 mmol) was added under ice-cooling, and the mixture was stirred with heating at 55° C. for 3 hr. The reaction mixture was poured into ice water, alkalified with 8N aqueous sodium hydroxide solution, and extracted with chloroform. The organic layer was washed with saturated brine, and dried over sodium sulfate. After filtration, the filtrate was concentrated under reduced pressure and the residue was purified by silica gel chromatography (hexane:ethyl acetate=9:1 to 5:1) to give the object product as a white solid (9.3 g, yield 45percent). 1H NMR(CDCl3 300 MHz) (δ) ppm: 3.97 (3H, s), 6.84 (1H, s), 8.34 (1H, s) |
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