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. : | 353-07-1 | MDL No. : | MFCD00043620 |
Formula : | C3H7N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VIHRIIARIFUQLC-UHFFFAOYSA-N |
M.W : | 85.11 | Pubchem ID : | 136177 |
Synonyms : |
|
Num. heavy atoms : | 6 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 21.79 |
TPSA : | 61.84 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.71 cm/s |
Log Po/w (iLOGP) : | 0.55 |
Log Po/w (XLOGP3) : | -1.26 |
Log Po/w (WLOGP) : | -0.64 |
Log Po/w (MLOGP) : | -0.85 |
Log Po/w (SILICOS-IT) : | -1.07 |
Consensus Log Po/w : | -0.65 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.56 |
Solubility : | 308.0 mg/ml ; 3.62 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.46 |
Solubility : | 244.0 mg/ml ; 2.87 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.36 |
Solubility : | 37.2 mg/ml ; 0.437 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.88 |
Signal Word: | Danger | Class: | 6.1,8 |
Precautionary Statements: | P280-P301+P310-P305+P351+P338-P310 | UN#: | 2927 |
Hazard Statements: | H301-H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
57% | Stage #1: at 20℃; for 3 h; Stage #2: With sodium butanolate In butan-1-ol at 120℃; for 3 h; Inert atmosphere |
To a solution of 3-hydrazinylpropanenitrile (15.0 g, 0.176 mol) in anhydrous THF (60 mL) was added 4-methoxybenzaldehyde (25.4 g, 0.187 mol) dropwise. The resulting mixture was stirred at r.t. for 3 hrs. The volatiles were evaporated and the residue was diluted with -BuOH (38 mL). A freshly prepared solution of -BuONa (0.176 mol) in -BuOH (88 mL) was added dropwise to the resulting mixture, which was then heated to 120°C under N2 atmosphere and kept for 3 hrs. After cooling to r.t., the reaction mixture was quenched with ice water (375 mL) and extracted with DCM (375 mL). The organic phase was washed with brine, dried over Na2S04 and concentrated under reduced pressure. The crude product was purified by flash chromatography (silica gel, 0 to 50percent ethyl acetate in petroleum ether) to afford l-(4-methoxybenzyl)-lH-pyrazol-5-amine (1) (20.5 g, 57percent yield) as a yellow solid. LC-MS (ESI): m/z (M+ 1) 204.1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5.34 g | at 20℃; for 3 h; | To a solution of tetrahydropyran-4-one (4.00 g, 40 mmol) in EtOH (40 mL) was added 3-hydrazinopropionitrile (3.40 g, 40 mmol) dropwise at room temperature. The resulting mixture was stirred for 3 hrs at room temperature. Then the mixture was concentrated under reduced pressure and the residue was dissolved in n-butanol (80 mL), followed by the addition of MeONa (4.32 g, 80 mmol). The mixture was refluxed overnight. The mixture was concentrated under reduced pressure. The residue was treated with sat. NH4C1 (80 mL). The aqueous phase was extracted with DCM (60 mL x2) and the extracts were dried over Na2SO4. The solution was concentrated and the residue was purified by Combi flash (CH3CN/H20 = 30percent) to give 5.34 g of crude 2-(tetrahydropyran-4-yl)-2H-pyrazol-3-ylamine as a yellow solid. MS: m/z 168.3 (M+H). |
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