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. : | 95-81-8 | MDL No. : | MFCD00007674 |
Formula : | C7H8ClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HPSCXFOQUFPEPE-UHFFFAOYSA-N |
M.W : | 141.60 | Pubchem ID : | 66770 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.82 |
TPSA : | 26.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.36 cm/s |
Log Po/w (iLOGP) : | 1.79 |
Log Po/w (XLOGP3) : | 2.54 |
Log Po/w (WLOGP) : | 2.24 |
Log Po/w (MLOGP) : | 2.41 |
Log Po/w (SILICOS-IT) : | 2.23 |
Consensus Log Po/w : | 2.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.81 |
Solubility : | 0.219 mg/ml ; 0.00154 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.73 |
Solubility : | 0.262 mg/ml ; 0.00185 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.02 |
Solubility : | 0.137 mg/ml ; 0.000966 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P261-P280-P305+P351+P338-P311 | UN#: | 2239 |
Hazard Statements: | H302-H312-H315-H319-H331-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 |
---|---|---|
27% | With potassium carbonate In N,N-dimethyl-formamide at 20 - 150℃; for 16 h; | 5-Methyl-2-mercapto benzothiazole (10): To a suspension of 2-chloro-5 -methyl aniline (9, 1.00 g, 7.06 mmol) and K2CO3 (2.80 g, 28.2 mmol) in DMF (20 mL) was added CS2 (0.50 mL, 8.50 mmol) under N2 at room temperature. The reaction mixture was heated at 150 0C for 16 h. After cooling, the reaction mixture was diluted with water (30 mL) and acidified with IN HCl. The precipitate was collected by filtration, washed with water, and dried over P2O5 under vacuum to yield compound 10 (0.35 g, 27percent). |