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CAS No. : | 89583-07-3 | MDL No. : | MFCD07776157 |
Formula : | C6H12BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CVMXEDZZSWLXPB-UHFFFAOYSA-N |
M.W : | 194.07 | Pubchem ID : | 1502101 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.61 |
TPSA : | 12.47 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.02 cm/s |
Log Po/w (iLOGP) : | 2.24 |
Log Po/w (XLOGP3) : | 0.65 |
Log Po/w (WLOGP) : | 0.33 |
Log Po/w (MLOGP) : | 0.74 |
Log Po/w (SILICOS-IT) : | 1.67 |
Consensus Log Po/w : | 1.12 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.32 |
Solubility : | 9.27 mg/ml ; 0.0478 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.49 |
Solubility : | 63.2 mg/ml ; 0.325 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.73 |
Solubility : | 3.61 mg/ml ; 0.0186 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.11 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
100% | With dibromotriphenylphosphorane In dichloromethane at 0 - 20℃; | Example 47 80: A solution of the alcohol 79 (1 g, 7.62 mmol) in dichloromethane (76 mL) cooled in an ice bath to 0° C. was treated with dibromotriphenyl phosphorane (3.86 g, 9.15 mmol). After being stirred at room temperature overnight, the solid desired product was filtered off to afford clean bromide 80 (1.4 g, quant); 300 MHz 1H NMR (CD3OD) δ (ppm) 4.1 (m, 2H), 3.85 (m, 2H), 3.8 (t, 2H), 3.7 (t, 2H), 3.58 (m, 2H), 3.25 (m, 2H); MS: 194 (M+1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57.8% | With triphenylphosphine In dichloromethane | 1) Synthesis of N-(2-bromoethyl) morpholine (84) N-(2-Hydroxyethyl)morpholine [1.312 g (10 mmol.)] and carbon tetrabromide [4.974 g (15 mmol.)] were dissolved in methylene chloride (40 m), to which was added, under ice-cooling, triphenylphosphine [3.147 g (12 mmol.), and then the mixture was then stirred for 15 hours at room temperature. The reaction mixture was concentrated under reduced pressure. n-Hexane was added to the residue, and the mixture was subjected to filtration. The filtrate was concentrated under reduced pressure. The crude product thus obtained was purified by column chromatography (silica gel: 70 g; eluent: n-hexane/ethyl acetate = 1/3) to obtain the desired product (84) [1.122 g (57.8percent)] (colorless oily substance). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
14.4% | With potassium carbonate In acetone at 0℃; for 12 h; Reflux | To a stirred solution of morpholine (15 g, 172.17 mmol, 1.0 eq) in acetone (150 ml) K2CO3 (47.5 g, 344.35 mmol, 2eq) and 1,2-dibromoethane (29.7 mL, 344.35mmol, 2eq) were added at 0°C. The reaction mixture was re fluxed for 12 hours. TLC indicated starting material was consumed and the desired product was observed. The reaction mixture was filtered through celite and the filtrate was concentrated under reduced pressure to get the residue (4.8 g, 14.4percent) and used directly for next step without further purification. 1H NMR (300 MHz, CDCl3): δ ppm 3.74-3.71(m, 4H), 3.43 (t, J = 7.2Hz, 2H), 2.78 (t, J = 7.2Hz, 2H), 2.53-2.5 (m, 4H). |
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