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CAS No. : | 23545-42-8 | MDL No. : | MFCD00460336 |
Formula : | C5H15Br3N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QJWQDMBGXNKPAS-UHFFFAOYSA-N |
M.W : | 342.90 | Pubchem ID : | 13354961 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 59.61 |
TPSA : | 38.05 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) : | -7.04 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.91 |
Log Po/w (WLOGP) : | 2.24 |
Log Po/w (MLOGP) : | 1.76 |
Log Po/w (SILICOS-IT) : | 0.63 |
Consensus Log Po/w : | 1.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.84 |
Solubility : | 0.496 mg/ml ; 0.00145 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.33 |
Solubility : | 1.6 mg/ml ; 0.00465 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.45 |
Solubility : | 1.22 mg/ml ; 0.00356 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-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 |
---|---|---|
96% | Stage #1: With hydrogen bromide In sulfolane at 90 - 119℃; Stage #2: With phosphorus tribromide In sulfolane at 120℃; for 1 h; |
A stirred 20 L glass reactor was charged with sulfolane (14.2 kg) and 2-(3- aminopropylamino)ethanol (1.29 kg, 10.9 mol) at 90°C. The solution was sparged with nitrogen through a Hasteloy C dip-leg, then anhydrous hydrogen bromide (total 1.77 kg, 21.9 mol) was slowly admitted below the liquid surface. The temperature during addition was allowed to rise to 119°C during addition, the solution was stirred for 15 minutes and was then allowed to stand at 110°C under nitrogen purge overnight. The solution temperature was raised to 120°C and, using a Masterflex.(R). pump and 1/8 inch diameterTefion.(R). tubing, phosphorus tribromide (1.034 kg, 3.82 mol) was added over one hour. The tubing was rinsed into the reactor with more sulfolane (0.60 kg). While stirring rapidly at 1200C, nitrogen was bubbled through the dip-leg for one hour to remove excess HBr.[00039] To a stirred 30 L reactor under nitrogen containing acetone (16.8 kg), one-half of the hot sulfolane solution was transferred using a Vi inch diameter PTFE tube. The acetone slurry was stirred 15 minutes and then the reactor was drained into a polyethylene bench-top vacuum filtration funnel that was kept under nitrogen using a metal cover. The 30 L reactor was again charged with acetone (16.9 kg), purged with nitrogen, and the remaining hot sulfolane solution was transferred from the 20 L reactor. After stirring, the slurry was discharged and filtered into the same bench-top funnel. The 30 L reactor was charged with more acetone (6.8 kg), purged with nitrogen and heated to 50°C. The hot acetone was carefully drained into the funnel and, under nitrogen, the combined solids were washed and filtered. This hot acetone wash was repeated in order to effectively remove sulfolane. The <n="15"/>product was then dried to constant weight under vacuum at about 74°C, giving the dihydrobromide salt (3.58 kg, 10.4 mol, 96percent yield). |
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