Structure of 5823-51-8
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
4.5
*For Research Use Only !
Change View
Size | Price | VIP Price | US Stock |
Global Stock |
In Stock | ||
{[ item.pr_size ]} |
Inquiry
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.discount_usd) ]} {[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} |
Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]} | Inquiry {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock 1-2 weeks - Inquiry - | Login | - + | Inquiry |
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
1-2weeks
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price, item.pr_usd) ]}
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
In Stock
- +
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
CAS No. : | 5823-51-8 |
Formula : | C2H6N2O2S |
M.W : | 122.15 |
SMILES Code : | O=S1(NCCN1)=O |
MDL No. : | MFCD04037174 |
InChI Key : | ADBZIZGMAVRJPN-UHFFFAOYSA-N |
Pubchem ID : | 10464345 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 7 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 1.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 4.0 |
Num. H-bond donors | 2.0 |
Molar Refractivity | 32.01 |
TPSA ? Topological Polar Surface Area: Calculated from |
66.58 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.16 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
-1.17 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
-1.26 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-1.5 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
-0.06 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
-0.77 |
Log S (ESOL):? ESOL: Topological method implemented from |
0.14 |
Solubility | 169.0 mg/ml ; 1.38 mol/l |
Class? Solubility class: Log S scale |
Highly soluble |
Log S (Ali)? Ali: Topological method implemented from |
0.26 |
Solubility | 225.0 mg/ml ; 1.84 mol/l |
Class? Solubility class: Log S scale |
Highly soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-0.41 |
Solubility | 47.2 mg/ml ; 0.386 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
No |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
No |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-7.88 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
2.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
0.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.49 |
* 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 potassium carbonate; In DMF (N,N-dimethyl-formamide); at 20 - 70℃; | Add potassium carbonate (0.032 g) and [1, 2,5] thiadiazolidine 1, 1-dioxide (0.028 g) to a solution of 4-cyano-5-ethyl-3 (4-methanesulfonyloxymethyl-phenyl)-1- methyl-lH-pyrrole-2-carboxylic acid ethyl ester (0.23 mmol, prepared directly above) in anhydrous DMF under nitrogen and stir at room temperature overnight and then at 70°C for 5h. Add more [1, 2,5] thiadiazolidine 1, 1-dioxide (0.028 g) and continue stirring at 70°C overnight. Cool down and add ethyl acetate and 1.2 M aqueous HC1. Separate phases and wash organics with more 1.2 M aqueous HC1 (x2). Back-extract aqueous with ethyl acetate. Wash combined organics with brine, dry (sodium sulfate) and concentrate in vacuo. Purify the residue by Strata silica gel cartridge and further with ISCO eluting with hexane-ethyl acetate to give 0.035 g of title compound for use in the next step without further purification. Mass spectrum ESI negative (m/z) : 415 (M-1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With water; palladium(II) hydroxide; In methanol; under 760.051 Torr; for 16.0h; | Preparation 100:1,2,5-Thiadiazolidine-1,1-dioxide [0437] [0438] A mixture of 2-benzyl-1,2,5-thiadiazolidine-1,1-dioxide (1.000 g, 4.7 mmol) and 20percent palladium hydroxide (0.200 g) in methanol (20 mL) was stirred under a hydrogen atmosphere (1 atm) for 16 hrs. The mixture was filtered through Celite and the filtrate concentrated to afford a white solid (0.570 g, 99percent). 1H NMR (300 MHz, d6-DMSO) delta 6.68 (s, 2H), 3.30-3.25 (m, 4H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
23% | With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; for 1.5h; | Compound 1-2 (170 mg, 0.3 mmol), <strong>[5823-51-8]1,2,5-thiadiazolidine-1,1-dioxide</strong>(55mg, 0.452mmol), Cesium carbonate (295mg, 0.904mmol) is dissolved in 3ml N, N-dimethylformamide (DMF), Stir at room temperature for 1.5h, After the TLC detection reaction is completed, add water for extraction. The organic layer is in turn water, Wash with saturated brine, Dry over anhydrous sodium sulfate. Suction filtration, The filtrate was concentrated under reduced pressure, Crude product column chromatography, 41 mg of colorless oil was obtained, Yield: 23%. |
A155249 [67104-97-6]
2-Methyl-1,2,5-thiadiazolidine 1,1-dioxide
Similarity: 0.79
A111435 [1393813-41-6]
Potassium (N-propylsulfamoyl)amide
Similarity: 0.77
A183771 [137830-77-4]
2-Methyl-1,2,6-thiadiazinane 1,1-dioxide
Similarity: 0.65
A155249 [67104-97-6]
2-Methyl-1,2,5-thiadiazolidine 1,1-dioxide
Similarity: 0.79