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CAS No. : | 697300-73-5 | MDL No. : | MFCD08272065 |
Formula : | C5H4BrIN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OYZOHRSCEASBER-UHFFFAOYSA-N |
M.W : | 298.91 | Pubchem ID : | 17609441 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.06 |
TPSA : | 38.91 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) : | -6.81 cm/s |
Log Po/w (iLOGP) : | 1.79 |
Log Po/w (XLOGP3) : | 1.85 |
Log Po/w (WLOGP) : | 2.04 |
Log Po/w (MLOGP) : | 1.92 |
Log Po/w (SILICOS-IT) : | 2.35 |
Consensus Log Po/w : | 1.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.35 |
Solubility : | 0.133 mg/ml ; 0.000445 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.29 |
Solubility : | 1.54 mg/ml ; 0.00515 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.46 |
Solubility : | 0.104 mg/ml ; 0.000348 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.22 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-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 |
---|---|---|
97% | With palladium on silica; hydrogen In ethanol at 20 - 30℃; | 30 g of 3-bromo-5-iodopyridin-2-amine and 300 ml of ethanol were added1 g palladium / silica,First replace the air with nitrogen three times,And then replaced with hydrogen three times.Adjust the pressure of 0.05Mpa ~ 0.1Mpa,Temperature control at 20 ~ 30 , until the raw material reaction is complete.Filtration recovery catalyst,Concentrated part of the solvent,Add 300 ml of water,Then add 4.2 g of sodium hydroxide to neutralize,Cooled to 0 ~ 5 , filtered and dried.To give 16.8 g of 3-bromopyridin-2-amine,Yield 97percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | With N-Bromosuccinimide In acetonitrile at 20℃; for 72 h; | Step 13-Bromo-5-iodopyridin-2-amine Procedure:To a stirred solution of 5-iodopyridin-2-amine (25.0 g, 113 mmol) in acetonitrile (500 mL) was added NBS (20.2 g, 113 mmol) slowly at room temperature. After the addition, the reaction mixture was stirred at room temperature for a further 72 h. The solvent was evaporated at 40° C. at reduced pressure and the residue was purified by column chromatography (silica gel, 200-300 mesh, ethyl acetate/petroleum ether 3:1, v/v) to give 3-bromo-5-iodopyridin-2-amine (15.9 g, 47percent) as a yellow solid. 1H NMR (300 MHz, DMSO): δ 8.07 (s, 1H), 7.98-7.97 (m, 1H), 6.43 (brs, 1H). LC/MS: 298.9 [M+H]+. |
47% | With N-Bromosuccinimide In acetonitrile at 20℃; for 72 h; | To a stirred solution of 5-iodopyridin-2-amine (25.0 g, 113 mmol) in acetonitrile (500 m was added NBS (20.2 g, 113 mmol) slowly at room temperature. After the addition, the reaction mixture was stirred at room temperature for a further 72 h. The solvent was evaporated at 40°C at reduced pressure and the residue was purified by column chromatography (silica gel, 200 - 300 mesh, ethyl acetate / petroleum ether 3: 1, v/v) to give 3-bromo-5-iodopyridin-2-amine (15.9 g, 47 percent) as a yellow solid. 1H NMR (300MHz, DMSO): δ 8.07 (s, 1H), 7.98 - 7.97 (m, 1H), 6.43 (brs, 1H). LC/MS: 298.9 [M+H]+. |