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. : | 939793-16-5 | MDL No. : | MFCD08752478 |
Formula : | C9H16BrNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QJTKPXFJOXKUEY-UHFFFAOYSA-N |
M.W : | 250.13 | Pubchem ID : | 42614217 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.89 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 59.66 |
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) : | -6.36 cm/s |
Log Po/w (iLOGP) : | 2.78 |
Log Po/w (XLOGP3) : | 2.07 |
Log Po/w (WLOGP) : | 2.01 |
Log Po/w (MLOGP) : | 1.86 |
Log Po/w (SILICOS-IT) : | 1.43 |
Consensus Log Po/w : | 2.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.5 |
Solubility : | 0.797 mg/ml ; 0.00318 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.32 |
Solubility : | 1.2 mg/ml ; 0.00479 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.85 |
Solubility : | 3.52 mg/ml ; 0.0141 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.09 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P264-P270-P273-P280-P301+P312+P330-P305+P351+P338-P337+P313-P391-P501 | UN#: | 3077 |
Hazard Statements: | H302-H318-H400 | 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 |
---|---|---|
80% | With carbon tetrabromide; triphenylphosphine In tetrahydrofuran at 20℃; | To a solution of (RS) l-tert-butoxycarbonyl-3-pyrrolidinol (Prepn. 3) (3.00 g) in THF (90 mL), triphenylphosphine (12.4 g) was added, then a solution of CBr4 (15.7 g) in THF (90 mL) was dropped and the mixture stirred overnight at room temperature. The organic solvent was evaporated and the residue was extracted with EtOAc (4 x50 mL). The combined organic extracts were washed with H2O, dried over Na2SO4 and evaporated to dryness. The residue was purified by flash chromatography (SiO2, cyclohexane/EtOAc 80/20) to give (RS) 1-tert- butoxycarbonyl-3-bromopyrrolidine in 80percent yield as yellow oil. 1H-NMR (300 MHz, DMSO-de, ppm from TMS): δ 4.85 (IH, m), 3.70-3.59 (IH, m), 3.55-2.10 (5H, m), 1.35 (9H, s). |
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