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CAS No. : | 43204-63-3 | MDL No. : | MFCD11044002 |
Formula : | C4H10Br3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YHHKEXPNBPDPOW-UHFFFAOYSA-N |
M.W : | 311.84 | Pubchem ID : | 12692731 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.92 |
TPSA : | 12.03 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) : | -6.58 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.29 |
Log Po/w (WLOGP) : | 2.32 |
Log Po/w (MLOGP) : | 2.38 |
Log Po/w (SILICOS-IT) : | 1.67 |
Consensus Log Po/w : | 1.73 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.95 |
Solubility : | 0.348 mg/ml ; 0.00112 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.18 |
Solubility : | 2.06 mg/ml ; 0.0066 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.26 |
Solubility : | 0.171 mg/ml ; 0.000547 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.02 |
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 |
---|---|---|
78.5% | With hydrogen bromide In water at 180 - 200℃; for 1 h; | 157.5 g (1.5 mol) of diethanolamine and then, with stirring, 1.35 l of 48percent HBr (exothermic reaction) are introduced into a 2 l three-necked flask which can be equipped either for reflux or for distillation. The solution is heated at a bath temperature of 180-200° C., in order to distill off a volume of 350 ml at a vapour temperature of 122° C. The device is adjusted to the reflux position and is maintained for 1 h. A further distillation is carried out as above, in order to collect a distillate of 465 ml. The device is again adjusted for reflux for 3.75 h and then 400 ml are distilled off. The mixture is cooled and 300 ml of ethyl acetate are added to the residue. The suspension is stirred for 1 h in an ice bath. The precipitate is filtered off and then washed with ethyl acetate. 367 g of a white crystalline product are obtained. Yd=78.5percent, M.p. (° C.)=130-135° C. |
59% | With hydrogen bromide In acetone | EXAMPLE 26 Preparation of Bis(2-bromoethyl)amine, hydrobromide salt Ice cold diethanol amine (10 g, 95 mmol) was added dropwise to a stirred solution of hydrobromic acid (37.6 g, 464 mmol) at 0° C. The mixture was allowed to reflux and H2 O was distilled off at 1 hr intervals (26, 4, 4, 4, 4, 1, 1 ml). The mixture was refluxed for 3 hr, and then H2 O (29 ml) was distilled off. The yellow residue was poured into a beaker, while hot, containing acetone (30 ml). The product was allowed to crystallize out at 0° C. and isolated as a white solid (17.37 g, 59percent); H NMR (DMSO-d6) 3.72(t, 4H, J=6.70 Hz), 3.48(t, 4H, 6.73 Hz), 3.09(br.s, 1H)ppm. |
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