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. : | 4630-80-2 | MDL No. : | MFCD00019290 |
Formula : | C7H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IIHIJFJSXPDTNO-UHFFFAOYSA-N |
M.W : | 128.17 | Pubchem ID : | 78365 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 34.93 |
TPSA : | 26.3 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) : | -5.9 cm/s |
Log Po/w (iLOGP) : | 2.14 |
Log Po/w (XLOGP3) : | 1.66 |
Log Po/w (WLOGP) : | 1.35 |
Log Po/w (MLOGP) : | 1.23 |
Log Po/w (SILICOS-IT) : | 1.51 |
Consensus Log Po/w : | 1.58 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.55 |
Solubility : | 3.63 mg/ml ; 0.0283 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.83 |
Solubility : | 1.91 mg/ml ; 0.0149 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.07 |
Solubility : | 10.8 mg/ml ; 0.0843 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.43 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235 | UN#: | 3272 |
Hazard Statements: | H225 | 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 |
---|---|---|
85% | Stage #1: With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 7 h; Stage #2: at 20℃; for 19 h; |
To a solution of cyclopentanecarboxylic acid (9.5 mL, 87.6 mmol) in dry CH2Cl2 (100mL) in an oven-dried flask equipped with an anhydrous CaCl2 tube was added oxalylchloride (8.8 mL, 105.1 mmol) dropwise, followed by 2 drops of DMF. After 7 h, theresulting mixture was concentrated in vacuo and the residue was taken up with MeOH(25 mL). After 19 h, the mixture was concentrated in vacuo and the residue was dissolvedin CH2Cl2 (100 mL), then washed with saturated NaHCO3 and brine. The combinedorganic layers were dried over anhydrous Na2SO4, filtered and concentrated in vacuo.The residue was purified by simple distillation to afford 2.8e (9.5 g, 74.3 mmol, 85 percentyield) as a colourless oil. |
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