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CAS No. : | 1121-30-8 | MDL No. : | MFCD00059791 |
Formula : | C5H5NOS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YBBJKCMMCRQZMA-UHFFFAOYSA-N |
M.W : | 127.16 | Pubchem ID : | 1570 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 32.81 |
TPSA : | 57.25 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.72 cm/s |
Log Po/w (iLOGP) : | 1.67 |
Log Po/w (XLOGP3) : | 0.5 |
Log Po/w (WLOGP) : | 1.45 |
Log Po/w (MLOGP) : | 0.48 |
Log Po/w (SILICOS-IT) : | 1.52 |
Consensus Log Po/w : | 1.12 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.5 |
Solubility : | 4.04 mg/ml ; 0.0317 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.27 |
Solubility : | 6.79 mg/ml ; 0.0534 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.69 |
Solubility : | 25.7 mg/ml ; 0.202 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.1 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
40% | With sodium sulfide; sodium hydrogensulfide In water at 95℃; for 0.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine 1) benzene, 0 deg C, 30 min, 2) reflux, 60 min; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With dicyclohexyl-carbodiimide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With pyridine In dichloromethane; benzene Ambient temperature; Irradiation; during work up excess monomer was destroyed by hydrazine; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With acetic acid In chloroform for 30h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With acetic acid In dichloromethane for 12h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With acetic acid In dichloromethane for 1.5h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dicyclohexyl-carbodiimide In dichloromethane for 2h; Ambient temperature; | ||
With dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 1.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: HOAc / CH2Cl2 / 30 h / Ambient temperature 2: CH2Cl2; methanol / 72 h / Ambient temperature | ||
Multi-step reaction with 2 steps 1: HOAc / CH2Cl2 / 30 h / Ambient temperature 2: CHCl3 / 23 h / Ambient temperature | ||
Multi-step reaction with 2 steps 1: HOAc / CH2Cl2 / 30 h / Ambient temperature 2: CH2Cl2 / 40 h / Ambient temperature |
Multi-step reaction with 2 steps 1: 95 percent / HOAc / CH2Cl2 / 1.5 h / Ambient temperature 2: CH2Cl2 / 24 h / Ambient temperature | ||
Multi-step reaction with 2 steps 1: 95 percent / HOAc / CH2Cl2 / 1.5 h / Ambient temperature 2: CDCl3 / 48 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45 mg | A mixture of 2-mercaptopyridine N-oxide (21 mg, 0.17 mmol) and triethylamine (17 mg, 0.17 mmol, 1 equiv) was dissolved in THF (4 mL) and stirred at 25 °C for 15 min. To the reaction mixture was added 2 (75 mg, 0.15 mmol, 0.9 equivs) and the reaction was allowed to stir for 1 h yielding a dark orange solution. The reaction mixture was diluted with ethyl acetate and washed with saturated NaHC03 before drying over MgS04. The volatile components were removed via rotary evaporation to yield a yellow glassy solid (45 mg, 0.08 mmol, 50percent) which was purified on a C18 column via HPLC in H2O/ACN. NMR (DMSO-de, 400 MHz) delta (ppm): 8.29 (s, 1H), 7.18-7.30 (m, 11H), 6.76-6.87 (m, 2H), 5.06-5.17 (m, 3H), 3.97-3.98 (d, J=0.4 Hz, 2H), 3.68-3.70 (d, J=8.4 Hz, 4H), 3.47-3.57 (m, 3H), 2.04 (s, 3H). 13C NMR (DMSO-de, 500 MHz) delta (ppm): 171.39, 165.35, 161.89, 159.75, 150.24, 138.74, 136.22, 130.79, 130.71, 129.53, 129.45, 128.69, 127.35, 126.96, 126.20, 125.91, 125.50, 122.82, 122.06, 114.33, 114.19, 67.69, 59.58, 58.39, 55.55, 42.06, 42.00 , 32.81, 27.89. HR-MS (ESI) (m/z): [M + Na]+ calcd for ([C29H27N308S2] + Na)+, 600.1233, found 600.1233. |