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Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 168823-76-5 | MDL No. : | MFCD10697592 |
Formula : | C6H5BrClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YESFMWFCJUGBLH-UHFFFAOYSA-N |
M.W : | 206.47 | Pubchem ID : | 11401501 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.7 |
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) : | -6.16 cm/s |
Log Po/w (iLOGP) : | 1.97 |
Log Po/w (XLOGP3) : | 1.97 |
Log Po/w (WLOGP) : | 2.43 |
Log Po/w (MLOGP) : | 1.91 |
Log Po/w (SILICOS-IT) : | 3.01 |
Consensus Log Po/w : | 2.26 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.79 |
Solubility : | 0.336 mg/ml ; 0.00163 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.87 |
Solubility : | 2.81 mg/ml ; 0.0136 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.9 |
Solubility : | 0.0258 mg/ml ; 0.000125 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 | UN#: | 3261 |
Hazard Statements: | H302+H312+H332-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 |
---|---|---|
92% | With thionyl chloride In dichloromethane at 0 - 20℃; for 3 h; | Part B: Compound 413A (500 mg, 2.7 mmol) was dissolved in methylene chloride (5 mL) and cooled in an ice bath. Thionyl chloride (480 mg, 4.05 mmol) was added dropwise and stirred at room temperature for 3 hours. The reaction was quenched with saturated sodium bicarbonate. The organic layer was dried over sodium sulfate and concentrated to provide the desired product (510 mg, 92percent). |
0.8 g | With thionyl chloride In dichloromethane at 0℃; for 4 h; | Step 1 Preparation of 5-Bromo-2-chloromethyl-pyridine To a stirred solution of (5-Bromo-pyridin-2-yl)-methanol (1 g, 5.319 mmol) in CH2Cl2 (20 mL) is added drop wise thionyl chloride (0.57 mL, 7.979 mmol) at 0° C. then stirred for another 4 hours. Reaction mixture is diluted with saturated sodium bicarbonate solution and extracted with CH2Cl2. Organic layer is dried over sodium sulphate, solvent is evaporated in vacuo and purified by column chromatography using 7percent ethyl acetate in hexane as an eluent to afford the title compound (0.8 g). 1HNMR (400 MHz, DMSO-d6) δ: 4.7 (s, 2H), 7.53 (d, 8.36 Hz, 1H), 8.09-8.11 (dd, J1=2.44 Hz, J2=8.23 Hz, 1H), 8.69 (d, J=2.4 Hz, 1H), LC-MS (m/z): [M+H]=206.0. |
4 g | With thionyl chloride In dichloromethane at 0 - 20℃; for 4 h; | To the stirred solution of (5-Bromo-pyridin-2-yl)-Methanol (5gm, 26.59mmol, 1 eq) in DCM (50mL) at 0°C is added Thionyl chloride (3ml_) drop wise at RT then stirred at RT for 4h. After completion, the reaction mixture quenched with saturated sodium bicarbonate solution and extracted with DCM (3X100ml_). The combined organic layer dried over sodium sulphate and evaporated under reduced pressure. The crude is purified by column chromatography using silica 100-200 mesh using 10percent EtOAc: Hexane as eluent to afford title compound (4g) as brown colored liquid. 1 NMR (400 MHz, DMSO) δ: 4.77 (s, 2H), 7.54 (d, J = 8.64Hz, 1 H), 8.09-8.12 (dd, J1 = 2.4Hz, J2 = 8.32Hz, 1 H), 8.70 (d, J = 5.96Hz, 1 H). |
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