There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 305329-97-9 | MDL No. : | MFCD06410515 |
Formula : | C10H18BrNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NQNGQGISAMHLST-UHFFFAOYSA-N |
M.W : | 264.16 | Pubchem ID : | 24730280 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 64.46 |
TPSA : | 29.54 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) : | -6.31 cm/s |
Log Po/w (iLOGP) : | 3.0 |
Log Po/w (XLOGP3) : | 2.26 |
Log Po/w (WLOGP) : | 2.26 |
Log Po/w (MLOGP) : | 2.15 |
Log Po/w (SILICOS-IT) : | 1.8 |
Consensus Log Po/w : | 2.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.64 |
Solubility : | 0.609 mg/ml ; 0.0023 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.52 |
Solubility : | 0.804 mg/ml ; 0.00304 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.25 |
Solubility : | 1.47 mg/ml ; 0.00557 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.13 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501 | UN#: | 1760 |
Hazard Statements: | H302+H312-H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
55% | With carbon tetrabromide; triphenylphosphine In dichloromethane at 20℃; for 18 h; | To a solution of 1 ,1 -dimethylethyl 3-(hydroxymethyl)-1 - pyrrolidinecarboxylate (0.56 g, 2.8 mmol) with carbon tetrabromide (1.39 g, 4.2 mmol) in methylene chloride (10 ml_) was added drop wise a solution of triphenyl phosphine (0.73 g, 2.8 mmol in 5 mL of methylene chloride). Upon completion the mixture was stirred 18 h at room temperature. The solvent was removed at reduced pressure and the residue stirred in 10percent ethyl acetate 90percent hexane. The <n="54"/>mixture was filtered and the resulting solution chromatographed on silica eluting with a gradient of 0 - 25percent EtOAc in hexane to afford the desired compound (0.41 g, 55percent). MS (ES+) m/z 264 (M+H)+. |
55% | With carbon tetrabromide; triphenylphosphine In dichloromethane at 20℃; for 18 h; | To a solution of 1 ,1-dimethylethyl 3-(hydroxymethyl)-1-pyrrolidinecarboxylate (0.56 g, 2.8 mmol) with carbon tetrabromide (1.39 g, 4.2 mmol) in methylene chloride (10 ml.) was added drop wise a solution of triphenyl phosphine (0.73 g, 2.8 mmol in 5 ml. of methylene chloride). Upon completion the mixture was stirred 18 h at room temperature. The solvent was removed at reduced pressure and the residue stirred in 10percent ethyl acetate 90percent hexane. The mixture was filtered and the resulting solution chromatographed on silica eluting with a gradient of 0 - 25percent EtOAc in hexane to afford the desired compound (0.41 g, 55percent). MS (ES+) m/z 264 (M+H)+. |
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