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+ |
Structure of 705-21-5
*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. : | 705-21-5 |
Formula : | C6H3Cl3O2S |
M.W : | 245.51 |
SMILES Code : | O=S(C1=CC(Cl)=CC(Cl)=C1)(Cl)=O |
MDL No. : | MFCD00051698 |
InChI Key : | RJSQINMKOSOUGT-UHFFFAOYSA-N |
Pubchem ID : | 522388 |
GHS Pictogram: |
![]() |
Signal Word: | Danger |
Hazard Statements: | H314 |
Precautionary Statements: | P280-P305+P351+P338-P310 |
Class: | 8 |
UN#: | 1759 |
Packing Group: | Ⅱ |
Num. heavy atoms | 12 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 49.55 |
TPSA ? Topological Polar Surface Area: Calculated from |
42.52 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.01 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.2 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
4.0 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.7 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.66 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.91 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.68 |
Solubility | 0.051 mg/ml ; 0.000208 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.76 |
Solubility | 0.0422 mg/ml ; 0.000172 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.18 |
Solubility | 0.0163 mg/ml ; 0.0000665 mol/l |
Class? Solubility class: Log S scale |
Moderately 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 |
Yes |
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) |
Yes |
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 |
-5.53 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 |
0.0 |
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) |
2.04 |
* 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 |
---|---|---|
100% | With N-ethyl-N,N-diisopropylamine; sodium hydroxide; In acetone; at 20℃; | To a round bottom flask was added (,S)-azetidine-2-carboxylic acid (63, 51 1 mg, 5.05 mmol) and sodium hydroxide (7.0 mL of IN; 7.08 mmol). The reaction was cooled to 0 C and 3,5-dichlorobenzenesulfonyl chloride (65, 1.36 g, 5.56 mmol) was added followed by N,N- diisopropylethylamine (1.0 mL, 5.81 mmol) and acetone (7 mL) and the reaction was stirred overnight at room temperature. The acetone was evaporated and the aqueous layer extracted with diethyl ether (3 x 50 mL). The aqueous layer was adjusted to pH=l using cone. HC1 and then extracted with ethyl acetate (3 x 75 mL). The ethyl acetate layers were pooled, dried using sodium sulfate, filtered and concentrated in vacuo to give product (,S)-l-((3,5- dichlorophenyl)sulfonyl)azetidine-2-carboxylic acid (67, 1.6 g, 100% yield) as a white solid. LC- MS: tR=2.06 min; m/z=309.8, 31 1.9. 1 NHMR (400 MHz, DMSO-d6) delta ppm 13.08 (br. s., 1 H) 8.06 (t, J=1.83 Hz, 1 H) 7.85 (d, J=1.96 Hz, 2 H) 4.63 (dd, J=9.54, 7.58 Hz, 1 H) 3.67 - 3.88 (m, 2 H) 2.29 - 2.42 (m, 1 H) 2.13 - 2.28 (m, 1 H). |
With hydrogenchloride; sodium carbonate; In water; | Step A. N-(3,5-Dichlorobenzenesulfonyl)-2(S)-azetidinecarboxylic Acid To a magnetically stirred mixture of azetidine-2(S)-carboxylic acid (1 g, 10.5 mmol) and Na2CO3 (2.76 g, 20 mmol) in 15 mL of water at 0 C. was added 3.5-dichlorobenzenesulfonyl chloride (2.94 g, 12 mmol), and the reaction was allowed to slowly warm up to room temperature overnight. The reaction was quenched by careful addition of concentrated HCl at 0 C. (pH=ca. 2), and the product was extracted with EtOAc (3*15 mL). The extracts were dried over Na2SO4, and concentrated to dryness to provide the final productproduct as a white solid, which is >90% pure by 1H NMR and was used directly. 500 MHz 1H NMR (CD3OD): delta 2.3-2.4 (m, 2H), 3.39 (m, 1H), 3.95 (q, J=9 Hz, 1H), 4.68 (t, 1H, J=8.5 Hz), 7.62 (t, 1H, J=8 Hz), 7.73-7.70 (m, 1H), 7.79 (t, J=2 Hz, 1H), 7.84 (d, J=2 Hz, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dmap; | Example 118 3-(3,5-Dichloro-benzenesulfonylamino)-4-methoxy-N-phenyl-benzamide Prepared according to the procedure described for Example 116 using 3-amino-4-methoxy-N-phenyl-benzamide (0.7296 g, 3.00 mmol), 3,5-dichlorobenzenesulfonyl chloride (0.7327 g, 3.00 mmol), and 4-dimethylaminopyridine to obtain the product (1.01 g); m.p. 222-228 C. Calculated for C20H16N2O4Cl2S: C, 53.23; H, 3.57; N, 6.21. Found: C, 53.23; H, 3.51; N, 6.11. | |
Example 248 3-(3,5-Dichloro-benzenesulfonylamino)-4-methoxy-N-phenyl-benzamide The title compound has been made using the procedure of Example 121, but using 3-amino-4-methoxy-N-phenyl benzamide and 3,5-dichlorophenylsulfonyl chloride as starting materials, which are commercially available from Aldrich or Lancaster; m.p. 226-228 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Example 251 3-[Bis[(3,5-dichlorophenyl)sulfonyl]amino]-4-methoxy-N-phenyl-benzamide The title compound has been made using the procedure of Example 25, but using 3-amino-4-methoxy-N-phenyl benzamide and 3,5-dichlorophenylsulfonyl chloride as starting materials, which are commercially available from Aldrich or Lancaster; m.p. 228-231 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 4-methyl-morpholine; triethylamine; In dichloromethane;Combinatorial reaction / High throughput screening (HTS); | To a solution of a sulfonyl chloride (K) (0.1 mmol) in dry DCM (1 mL) were add a solution of 9 (0.1 mmol, 0.1 M) in N-methylmorpholine and triethyl amine (20.2 mg, 0.2 mmol). The mixture was standing at rt for 6 h. The reaction was completed. The product was purified with preparative TLC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With triethylamine; In dichloromethane; for 17h; | 2,8-Diazaspiro[4.5]decan-1 -one hydrogen chloride (1 1 1 mg, 0.584 mmol) was dissolved in dichloromethane (10 mL) and triethylamine (0.244 mL, 1 .751 mmol), and 3,5-dichlorobenzenesulfonyl chloride (158 mg, 0.642 mmol) was added. After stirring for 17 h the reaction mixture was concentrated in vacuo and the resulting residue was purified by MDAP to give two batches of products: 8-[(3,5-dichlorophenyl)- sulfonyl]-2,8-diazaspiro[4.5]decan-1 -one (53.5 mg, 0.144 mmol, 25% yield) and 8- [(3,5-dichlorophenyl)sulfonyl]-2,8-diazaspiro[4.5]decan-1 -one (76.6 mg, 0.207 mmol, 35% yield) both as a white solid. 1 H NMR (400 MHz, DMSO-d6) delta ppm 1.45 (ddd, J=13.33, 3.27, 3.01 Hz, 2 H) 1.60 - 1 .72 (m, 2 H) 1 .81 (t, J=6.80 Hz, 2 H) 2.61 - 2.74 (m, 2 H) 3.10 (t, J=6.80 Hz, 2 H) 3.52 (ddd, J=12.02, 4.48, 4.17 Hz, 2 H) 7.61 (s, 1 H) 7.76 (d, J=1.92 Hz, 2 H) 8.05 (t, J=1.86 Hz, 1 H). MS ES+ve m/z 363 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
49% | General procedure: To a stirred solution of compound 4 (0.50 g, 3 mmol) in 15 mLdichloromethane, pyridine (0.24 mL, 3 mmol) and correspondingbenzoyl chloride (3 mmol) were added at 0 C. The reaction mixturewas stirred for 30 min, after which it was washed with10 mL 4 N aqueous HCl solution and 10 mL saturated sodium chloridesolution. The organic layer was dried with anhydrous MgSO4and concentrated. The residue was dissolved in 20 mL dioxaneand then 15 mL of a 4 N aqueous HCl solution was added at roomtemperature. The reaction mixture was stirred at 50 C for 30 minafter which it was extracted with ethyl acetate (50 mL 3). Theextract was washed with saturated sodium chloride solution anddried with anhydrous MgSO4. After concentration, column chromatographyof the residue on silica gel (eluent PE/EA 7:1) generatedcompounds 5a-o. The spectral data are summarized in theSupplementary Information. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With potassium carbonate; In dichloromethane; at 0 - 20℃; | General procedure: To a stirred solution of <strong>[56293-29-9]aloperine</strong> (2.0 mmol) and K2CO3(6.0 mmol) in dichloromethane (20 mL), and the substituted benzoylchloride or sulfonyl chloride (2.0 mmol) was added. The reactionmixture was stirred at 0 C for 1e2 h until TLC analysisshowed completion of the reaction. Then the solvent was washedsuccessively with water (20 mL), brine (20 mL). The organic layerwas concentrated and purified by flash column chromatography onsilica gel with CH2Cl2/CH3OH as the eluent to get target compounds3aeb or 4aee. |
A237135 [98-60-2]
4-Chlorobenzenesulfonyl chloride
Similarity: 0.96
A590203 [16271-33-3]
2,4-Dichlorobenzenesulfonyl chloride
Similarity: 0.90
A483968 [2905-23-9]
2-Chlorobenzenesulfonyl chloride
Similarity: 0.88
A637043 [6579-54-0]
2,6-Dichlorobenzenesulfonyl chloride
Similarity: 0.85
A479374 [51527-73-2]
2,4,6-Trichlorobenzene-1-sulfonyl chloride
Similarity: 0.85
A590203 [16271-33-3]
2,4-Dichlorobenzenesulfonyl chloride
Similarity: 0.90
A483968 [2905-23-9]
2-Chlorobenzenesulfonyl chloride
Similarity: 0.88
A479374 [51527-73-2]
2,4,6-Trichlorobenzene-1-sulfonyl chloride
Similarity: 0.85
A292472 [351003-49-1]
5-Chloro-2-fluorobenzenesulfonyl chloride
Similarity: 0.79
A211883 [213130-43-9]
3-Chloro-4-cyanobenzene-1-sulfonyl chloride
Similarity: 0.76
A237135 [98-60-2]
4-Chlorobenzenesulfonyl chloride
Similarity: 0.96
A590203 [16271-33-3]
2,4-Dichlorobenzenesulfonyl chloride
Similarity: 0.90
A483968 [2905-23-9]
2-Chlorobenzenesulfonyl chloride
Similarity: 0.88
A637043 [6579-54-0]
2,6-Dichlorobenzenesulfonyl chloride
Similarity: 0.85
A479374 [51527-73-2]
2,4,6-Trichlorobenzene-1-sulfonyl chloride
Similarity: 0.85