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 |
Excepted Quantity | Free |
Inaccessible (Haz class 6.1), Domestic | USD 41.00 |
Inaccessible (Haz class 6.1), International | USD 64.00 |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 83.00 |
Accessible (Haz class 3, 4, 5 or 8), International | USD 133.00 |
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CAS No. : | 1026609-83-5 | MDL No. : | MFCD18375095 |
Formula : | C11H20N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 212.29 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.91 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 61.73 |
TPSA : | 55.56 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.16 cm/s |
Log Po/w (iLOGP) : | 2.65 |
Log Po/w (XLOGP3) : | 0.61 |
Log Po/w (WLOGP) : | 0.9 |
Log Po/w (MLOGP) : | 1.15 |
Log Po/w (SILICOS-IT) : | 0.58 |
Consensus Log Po/w : | 1.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.34 |
Solubility : | 9.65 mg/ml ; 0.0454 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.35 |
Solubility : | 9.46 mg/ml ; 0.0446 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.18 |
Solubility : | 14.0 mg/ml ; 0.0658 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.16 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501 | UN#: | 3259 |
Hazard Statements: | H315-H318-H335 | 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 |
---|---|---|
With triethylamine In N,N-dimethyl-formamide at 60℃; for 2h; | 1 Step 1: To a solution of tert- butyl 7-amino-5-azaspiro[2.4]heptane-5-carboxylate (180 mg, 1.3 mmol) in DMF (5 mL) were added TEA (0.18 mL, 1 .3 mmol), (S)-1 -(4- fluorophenyl)-1 ,2,3,4-tetrahydroisoquinoline (150 mg, 0.66 mmol) and CDI (214 mg, 1.3 mmol). The resulting reaction mixture was stirred at 60 °C for 2 h and then diluted with ethyl acetate (60 mL) and water (30 mL). The aqueous layer was extracted with ethyl acetate (3x40 mL). The combined organic layers were washed with brine (30 mL), dried over Na2SO4, filtered and concentrated under reduced pressure to give a residue which was purified by column chromatography to give tert-butyl 7-((S)-1 -(4-fluorophenyl)-1 ,2,3,4- tetrahydroisoquinoline-2-carboxamido)-5-azaspiro[2.4]heptane-5-carboxylate. (1696) [1177] LCMS: (M+H)+ = 465 ; Retention time = 1 .888 min. LCMS CP Method F |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In dimethyl sulfoxide at 20℃; for 16h; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In dimethyl sulfoxide at 20℃; for 16h; Sealed tube; |
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