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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. : | 855282-75-6 | MDL No. : | MFCD12828029 |
Formula : | C7H3ClINS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PPWBFTWXPHUOSB-UHFFFAOYSA-N |
M.W : | 295.53 | Pubchem ID : | 59426412 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.35 |
TPSA : | 41.13 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.27 cm/s |
Log Po/w (iLOGP) : | 2.53 |
Log Po/w (XLOGP3) : | 3.99 |
Log Po/w (WLOGP) : | 3.55 |
Log Po/w (MLOGP) : | 2.99 |
Log Po/w (SILICOS-IT) : | 4.75 |
Consensus Log Po/w : | 3.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.79 |
Solubility : | 0.00478 mg/ml ; 0.0000162 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.56 |
Solubility : | 0.00823 mg/ml ; 0.0000278 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.53 |
Solubility : | 0.00878 mg/ml ; 0.0000297 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.59 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 | UN#: | 2811 |
Hazard Statements: | H301-H311-H331 | 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 hydrogenchloride; steam; sodium nitrite aufeinanderfolgendes Behandeln; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: bromine; CHCl3 2: NaNO2; aqueous HCl; steam / aufeinanderfolgendes Behandeln |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With acetyl chloride; sodium iodide In chloroform at 20℃; for 0.166667h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With sulfuryl dichloride In dichloromethane at 20℃; for 4h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
4% | With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 1.33333h; Microwave irradiation; | 1 -(6-lodobenzothiazol-2-y.)-1 H-pyrazoi-3-yiamine 3A mixture of 2-chioro-6-iodobenzothiazole (190 mg, 0.64 mmol), 3-amino pyrazole (53 mg, 1.0 mmol) and K2C03 (178 mg, 1 .0 mmol) in DMF (0.86 mL) was stirred at 120 for 20 minutes under microwave heating. Then additional 3-amino pyrazole (53 mg, 1.0 mmoi) and K2C03 (356 mg, 2.0 mmol) were added and sirring under microwave conditions was continued for one hour. The reaction mixture was poured into water, the precipitate was filtered off, washed with water and purified by chromatography on silica gel to give 8.6 mg (4%) of compound 3.1H UMR (300 MHz, DMSO-cfe) δ = 5.76 (s, 2 H), 5.97 (d, 1 H), 7.55 (d, 1 H), 7.73 (d, 1 H), 8.26 (d, 1 H), 8.39 (s, 1 H) ppm. LC/ S ES+ m/z 343,08 (M+1 ). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With trichlorophosphate for 36h; Inert atmosphere; Reflux; | |
9.33 g | With trichlorophosphate for 36h; Reflux; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42% | With potassium permanganate; sulfuric acid; iodine at 0 - 20℃; for 1.16667h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: N-iodo-succinimide; sulfuric acid / water / 3 h / 0 - 20 °C 2: trichlorophosphate / 36 h / Inert atmosphere; Reflux | ||
Multi-step reaction with 2 steps 1: N-iodo-succinimide; sulfuric acid / water / 3 h / 0 - 20 °C 2: trichlorophosphate / 36 h / Reflux; Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / toluene; water; ethanol / 12 h / Inert atmosphere; Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / toluene; water; ethanol / 30 h / Inert atmosphere; Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2.1: copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2.1: copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2.1: benzo[1,3,2]dioxaborole / tetrahydrofuran / 3.5 h / Inert atmosphere; Reflux 2.2: 0.5 h / 20 °C / Inert atmosphere 2.3: 20 h / Reflux; Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / toluene; water; ethanol / 12 h / Inert atmosphere; Reflux 3: copper diacetate / 5,5-dimethyl-1,3-cyclohexadiene / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / toluene; water; ethanol / 30 h / Inert atmosphere; Reflux 3: copper diacetate / 5,5-dimethyl-1,3-cyclohexadiene / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2.1: copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere 3.1: copper diacetate / 5,5-dimethyl-1,3-cyclohexadiene / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2.1: copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere 3.1: copper diacetate / 5,5-dimethyl-1,3-cyclohexadiene / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2.1: benzo[1,3,2]dioxaborole / tetrahydrofuran / 3.5 h / Inert atmosphere; Reflux 2.2: 0.5 h / 20 °C / Inert atmosphere 2.3: 20 h / Reflux; Inert atmosphere 3.1: copper diacetate / 5,5-dimethyl-1,3-cyclohexadiene / Reflux |
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