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CAS No. : | 120740-10-5 | MDL No. : | MFCD06738744 |
Formula : | C6H7BrN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AMCICDDTKARWJB-UHFFFAOYSA-N |
M.W : | 187.04 | Pubchem ID : | 22450529 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 39.61 |
TPSA : | 38.91 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) : | -6.92 cm/s |
Log Po/w (iLOGP) : | 1.53 |
Log Po/w (XLOGP3) : | 0.73 |
Log Po/w (WLOGP) : | 1.15 |
Log Po/w (MLOGP) : | 0.65 |
Log Po/w (SILICOS-IT) : | 1.65 |
Consensus Log Po/w : | 1.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.89 |
Solubility : | 2.43 mg/ml ; 0.013 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.13 |
Solubility : | 14.0 mg/ml ; 0.0748 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.92 |
Solubility : | 0.223 mg/ml ; 0.00119 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
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 |
---|---|---|
40% | Stage #1: With hexamethylenetetramine In chloroform at 20℃; for 16 h; Stage #2: With ammonium hydroxide In water for 1.5 h; Reflux Stage #3: With formaldehyd In water at 20℃; |
2-bromo-5-methyl-pyridine (70.0 mmol) and N-bromosuccinimide (80.0 mmol) were dissolved in 1,2- dichioroethane (150 ml) and to this mixture 2,2’-azobis(2- ethylpropionitrile) (1.50 mmol) was added. The reaction mixture was heated under reflux at 85° C. for 15 minutes and next portion of 2,2’-azobis(2-methylpropionitrile) (1.50 mmol) was added and reaction mixture was heated at 85° C. for further 15 minutes. After cooling to room temperature was the reaction mixture kept at 5° C. for 2 hours and the precipitate was filtered off and washed with small amount of 1 ,2-dichlo- roethane. The filtrate was evaporated under reduced pressure and the crude product was used for further reaction step without purification. The crude 2-bromo-5-bromomethyl-py- ridine was dissolved in chloroform (100 ml) and urotropine (70.0 mmol) was added. The reaction mixture was stirred at room temperature for 16 hours. The precipitate was filtered off, washed with small amount of chloroform and dried on air. The crude urotropine salt was refluxed in a mixture of conc. ammonium hydroxide (12 ml) and water (80 ml) for 90 minutes and afier cooling to room temperature, 40percent formaldehyde (5.0 ml) was added with stirring. The precipitate was filtered off, washed with ice-cold water and dried in vacuum dessicator. The crude product was crystallized from ethanol. Yield: 40percent m.p. 105-106° C. Elemental analysis: Calcd. for C5H7HrN2 (187.04): C, 38.53; H, 3.77; N, 14.98. Found: C, 38.22; H, 3.72; N, 14.71. HPLC-MS (ESI+): 188.02(97.2percent). ‘H NMR (DMSO, d5): 4.04 (t, J=5.67, 2H, CH2), 7.71 (d, J=8.19, 1H,ArH), 7.95 (dd, J=8.19, J’=i.95, 1H,ArH), 8.51 (d, J=i .95, 1H, ArH), 8.74 (s(br), 2H, NH2). |
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