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. : | 39217-08-8 | MDL No. : | MFCD07363739 |
Formula : | C5H6ClN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PWOIYBVEDIFBEO-UHFFFAOYSA-N |
M.W : | 143.57 | Pubchem ID : | 285736 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 38.06 |
TPSA : | 64.93 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) : | -6.86 cm/s |
Log Po/w (iLOGP) : | 0.78 |
Log Po/w (XLOGP3) : | 0.45 |
Log Po/w (WLOGP) : | 0.92 |
Log Po/w (MLOGP) : | -0.21 |
Log Po/w (SILICOS-IT) : | 0.63 |
Consensus Log Po/w : | 0.51 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.51 |
Solubility : | 4.47 mg/ml ; 0.0311 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.38 |
Solubility : | 5.96 mg/ml ; 0.0415 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.9 |
Solubility : | 1.81 mg/ml ; 0.0126 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.69 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P501-P261-P272-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313-P301+P310+P330-P405 | UN#: | 2811 |
Hazard Statements: | H301-H319-H317 | 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 |
---|---|---|
570 mg | for 24 h; Reflux | A suspension 2-chloropyridine-3,4-diamine (2.5 g, 17.41 mmol) and a 50percent solution of ethyl glyoxalate in toluene (3.45 mL, 17.41 mmol) in ethanol (34.8 mL) was stirred at reflux for 24 hours. The solution was cooled to −20° C. for 16 hours, and the resulting precipitate was collected by vacuum filtration and rinsed with ethanol. The crude product was purified via reverse-phase HPLC, eluting with 5-50percent acetonitrile/0.1percent trifluoroacetic acid in water/0.1percent trifluoroacetic acid, to afford the title compound (570 mg, 3.14 mmol). MS m/z=182 (M+H). |
570 mg | for 24 h; Reflux | A suspension 2-chloropyridine-3,4-diamine (2.5 g, 17.41 mmol) and a 50percent solution of ethyl glyoxalate in toluene (3.45 mL, 17.41 mmol) in ethanol (34.8 mL) was stirred at reflux for 24 hours. The solution was cooled to -20 °C for 16 hours, and the resulting precipitate was collected by vacuum filtration and rinsed with ethanol. The crude product was purified via reverse-phase HPLC, eluting with 5-50percento acetonitrile/0.1 percent trifluoroacetic acid in water/0.1percent TFA, to afford the title compound (570 mg, 3.14 mmol). MS m/z = 182 (M+H) + |
570 mg | for 24 h; Reflux | A suspension 2-chloropyridine-3,4-diamine (2.5 g, 17.41 mmol) and a 50percent solution of ethyl glyoxalate in toluene (3.45 mL, 17.41 mmol) in ethanol (34.8 mL) was stirred at reflux for 24 hours. The solution was cooled to −20° C. for 16 hours, and the resulting precipitate was collected by vacuum filtration and rinsed with ethanol. The crude product was purified via reverse-phase HPLC, eluting with 5-50percent acetonitrile/0.1percent trifluoroacetic acid in water/0.1percent trifluoroacetic acid, to afford the title compound (570 mg, 3.14 mmol). MS m/z=182 (M+H). |
570 mg | for 24 h; Reflux | A suspension 2-chloropyridine-3,4-diamine (2.5 g, 17.41 mmol) and a 50percent solution of ethyl glyoxalate in toluene (3.45 mL, 17.41 mmol) in EtOH (34.8 mL) was stirred at reflux for 24 h. The solution was cooled to -20 °C for 16 hours, and the resulting precipitate was collected by vacuum filtration and rinsed with EtOH. The crude product was purified via reverse-phase HPLC, eluting with 5-50percent ACN/0.1 percent TFA in water/0.1 percent TFA, to afford the title compound (570 mg, 3.14 mmol). MS m/z = 182 (M+H) +. |
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