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CAS No. : | 137778-20-2 | MDL No. : | MFCD13181588 |
Formula : | C7H6BrNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UXKSXZKZOWOMKC-UHFFFAOYSA-N |
M.W : | 216.03 | Pubchem ID : | 15094706 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.86 |
TPSA : | 50.19 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.34 cm/s |
Log Po/w (iLOGP) : | 1.34 |
Log Po/w (XLOGP3) : | 1.8 |
Log Po/w (WLOGP) : | 1.85 |
Log Po/w (MLOGP) : | -0.02 |
Log Po/w (SILICOS-IT) : | 1.85 |
Consensus Log Po/w : | 1.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.65 |
Solubility : | 0.482 mg/ml ; 0.00223 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.47 |
Solubility : | 0.727 mg/ml ; 0.00336 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.65 |
Solubility : | 0.489 mg/ml ; 0.00226 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.63 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
90% | Stage #1: With water; sodium hydroxide In methanol at 66℃; Industry scale Stage #2: With sulfuric acid In water |
Example 95-Bromo-6-methyl-2-pyridine carboxylic acid synthesisInto a 300-l. stainless steel reactor was placed 3-bromo-2-methyl-6-cyanopyridine (18 kg, 91.37 moles), sodium hydroxide (10 kg, 250 moles), water (26 kg) and methanol (59 kg). The mixture was stirred and heated to reflux (66° C.) for 1.52 hrs. The reaction was stopped when the raw material was detected at less than 1percent. Solvent was removed under vacuum at a temperature below 50° C. After concentration, water (72 kg) was added and the mixture was cooled to 0° C. Conc. sulfuric acid (105 kg) was added to adjust the pH to 7, precipitating the product. After centrifugation and drying, white solid (17.8 kg, 82.3 moles) was obtained. The purity of the product was >98percent, and the yield was 90percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | at 20 - 65℃; for 2 h; Industry scale | Example 10Methyl 5-bromo-6-methyl-2-pyridine carbonate synthesisInto a 500-l. glass-lined reactor was placed 5-bromo-6-methyl-2-pyridine carboxylic acid (30 kg, 138.9 moles) and methanol (133 kg, 4156 moles). The mixture was agitated and thionyl chloride (36.8 kg, 309.2 moles) was added while the temperature was maintained between 2030° C. After the addition, the mixture was heated to 5565° C. for 2 hrs. The reaction was stopped when the raw material was detected at less than 2percent. Then solvent was removed by concentration at a temperature below 40° C. MTBE (280 kg) was added and the mixture was stirred for another 30 min. to dissolve the crude. Then the MTBE solution was transferred to one drum. To the above reactor was added water (300 kg). Then the solution containing the crude was pumped to the reactor while maintaining the reactor contents at 05° C. and stirred for 1 hr. After phase separation, the aqueous layer was extracted with MTBE (60 kg). The organic phases were combined, and concentrated at a temperature below 40° C. Hexane (60 kg) was added to the residue. The obtained solid was stirred, centrifuged and dried. White powder (22.36 kg, 97.2 moles) was obtained. The purity of the product was >98percent, and the mole yield was 70percent. |
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