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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+ |
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Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 37750-29-1 | MDL No. : | MFCD00467319 |
Formula : | C12H10ClNS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JZLUOCTZACJYNR-UHFFFAOYSA-N |
M.W : | 235.73 | Pubchem ID : | 361297 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 66.42 |
TPSA : | 51.32 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) : | -5.33 cm/s |
Log Po/w (iLOGP) : | 2.54 |
Log Po/w (XLOGP3) : | 3.39 |
Log Po/w (WLOGP) : | 4.08 |
Log Po/w (MLOGP) : | 4.15 |
Log Po/w (SILICOS-IT) : | 3.5 |
Consensus Log Po/w : | 3.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.9 |
Solubility : | 0.0299 mg/ml ; 0.000127 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.15 |
Solubility : | 0.0168 mg/ml ; 0.0000713 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.29 |
Solubility : | 0.00121 mg/ml ; 0.00000514 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.86 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P273-P280-P301+P312+P330-P305+P351+P338+P310 | UN#: | 3077 |
Hazard Statements: | H302-H318-H411 | 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 |
---|---|---|
Multi-step reaction with 2 steps 1: (i) benzene, (ii) AlCl3, 1,2-dichloro-benzene 2: benzene / 6 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35% | l-{4-[2-(4-Chloro-phenylsulfanyl)-phenyIamino]-piperidin-l-yl}-ethanone (AMR01098, STX1832) C19H21ClN2OS, MW 360,90 EPO <DP n="182"/>A solution of 2-aminophenyl-4-chlorophenyl sulfide (0.5 g, 2.1 mmol), l-acetyl-4- piperidone (0.59 g, 4.2 mmol) and acetic acid (0.6 mL, 10.5 mmol) in DCE (6 mL) was treated with NaBH(OAc)3 (1.11 g, 5.25 mmol). It was divided in three batches and stirred under microwave irradiation for 15 min at 100 0C. The joined reaction mixture was diluted with DCM (10 mL) and quenched with saturated NaHCO3 solution. The aqueous layer was washed with DCM (2 x 20 mL), and the combined organic layers were dried (MgSO4), filtered and evaporated to dryness. Column chromatography on silica gel of the crude product using AcOEi/hexane 6:4 as eluent gave l-{4-[2-(4-chloro-phenylsulfanyl)- phenylamino]-piperidin-l-yl}-ethanone (268 mg, 35%) as a colorless oil. Rf: 0.46 (DCM/MeOH 9:1) LC/MS (APCI) ttau = 5.49 min, m/z 363.35 (40), 361.33 (M+H-H5 100). HPLC tr = 2.85 min (99.53%) 1H NMR (270 MHz, CDCl3) delta 1.27 (2 H, m, CH2), 1.92 (2H, m, CH2), 2.06 (3H, s, CH3), 2.94 (IH, m, 1Z2CH2), 3.16 (IH5 m, 1Z2CH2), 3.52-3.63 (2H, m), 4.20 (IH, m), 4.78 (IH5 m), 6.67-6.72 (2H, m, ArH)5 6.95 (2H5 AA'BB', ArH), 7.15 (2H5 AA'BB', ArH)5 7.31 (IH, m, ArH) and 7.47 (IH5 dd, J= 7.9, 1.8 Hz, ArH). 13C NMR (270 MHz, CDCl3) £21.58 (CH3), 31.70, 32.36, 39.97, 44.47 (CH2), 49.29 (CH)5 111.23, 114.09, 117.39, 127.73, 129.16, 131.79, 138.02, 147.86 (ArC), and 168.86 (C-O). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate;palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In ISOPROPYLAMIDE; at 60℃;Combinatorial reaction / High throughput screening (HTS); | Step 2. Catalytic amination of the solid supported 8-iodo-l-methyl-4,5-dihydro- lH-pyrazolo [4,3-h] quinazoline-3-carboxamide; <n="82"/>Using a 4 niL Argonaut Trident synthesizer cassette, 200 mg (0.11 mmol) of the resin from step 1 above, were charged into separate vials. To each of the reactor vials flushed with argon, finely divided potassium carbonate (0.15 g, 1.1 mmol), palladium acetate [Pd(OAc)2] (2.5mg, 0.011 mmol, 10%), (HK)-BINAP (6.8 mg, 0.011 mmol, 10%) and the corresponding amine (0.22 mmol, 2 equivalents) in degassed (argon) dimethyacetamide (2 mL) were added. The resulting mixture was agitated at 600C for 10 hours on the Argonaut Trident Automated Library Synthesizer (ALS) station. The Trident ALS station was programmed to continuously mechanically agitate the resin at 6O0C while a nitrogen gas "sparge" was incorporated to re-suspend the scarcely soluble potassium carbonate. Nitrogen gas sparging was incorporated once per hour, for a 30 second duration, throughout the 16-hour heating cycle.The resin was drained from the synthesis cocktail and washed using the Argonaut Trident External Agitation Thermal Unit (EATU) synthesis station with DMA (3 x 2 mL, 5 min.). The above catalytic amination cycle was repeated a second time using the previously described procedure.Upon completion of the second amination cycle, the resin was drained from the synthesis cocktail and washed using the Argonaut Trident EATU synthesis station with DMF (1 x 2 mL, 5 min.), with water (1 x 2 mL, 5 min.), with DMF/water (1 : 1) (3 x 2 mL, 5 min.), with DMF (3 x 2 mL, 5 min.), with methanol (3 x 2 mL, 5 min.) and with DCM (3 x 2 mL, 5 min.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 65% 2: 9% | With di-tert-butyl peroxide; iodine at 120℃; for 24h; Inert atmosphere; Sealed tube; |