Structure of 835595-11-4
*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. : | 835595-11-4 |
Formula : | C6H4Cl2IN |
M.W : | 287.91 |
SMILES Code : | NC1=CC=C(Cl)C(Cl)=C1I |
MDL No. : | MFCD28128147 |
InChI Key : | DJDQWIYKWLGIJE-UHFFFAOYSA-N |
Pubchem ID : | 67526267 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 0.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 53.58 |
TPSA ? Topological Polar Surface Area: Calculated from |
26.02 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.96 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.15 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.19 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
3.56 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.39 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.05 |
Log S (ESOL):? ESOL: Topological method implemented from |
-4.05 |
Solubility | 0.0255 mg/ml ; 0.0000884 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.37 |
Solubility | 0.124 mg/ml ; 0.00043 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.21 |
Solubility | 0.0175 mg/ml ; 0.000061 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) |
Yes |
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 |
-5.82 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 |
1.0 |
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 |
3.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<0.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.0 |
* 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 |
---|---|---|
8%Chromat.; 8%Chromat.; 77%Chromat. | With iodine; silver sulfate; In dichloromethane; at 20℃; for 17.0h; | General procedure: The respective silver salt (0.32 g, 1 mmol) and iodine (0.25 g, 1 mmol) were typically added to a stirred solution of the benzene derivative 1a-i (1 mmol) in dichloromethane (3 mL). The reaction mixture was allowed to stir at room temperature for approximately 16 h (see refPreviewPlaceHolderTable 1, refPreviewPlaceHolderTable 2, refPreviewPlaceHolderTable 3, refPreviewPlaceHolderTable 4, refPreviewPlaceHolderTable 5 and refPreviewPlaceHolderTable 6). The reaction mixture was cooled with ice-cold water, quenched with an aqueous solution of sodium metabisulfite (0.2 mL) and, in the case of anilines, 2 M NaOH (0.2 mL). The mixture was filtered through Celite and the residue was washed with dichloromethane (3×3 mL). The combined filtrate was washed with aqueous sodium bicarbonate (3 mL), water (3 mL), and brine (3 mL). The combined organic phases were dried over Na2SO4 and the solvent was removed under reduced pressure. The residue was redissolved in dichloromethane (10 mL) and the percent conversion of the starting material and the yields of the iodination products were determined by GC-MS using diethylene glycol di-n-butyl ether as internal standard. The relative response factor for the respective analyte (RRFA) was calculated from a calibration standard containing known amounts of the internal standard and the respective analytes using the formula RRFA=AIS·MA/(AA·MIS), where AIS is the peak area of the internal standard, AA is the area of an analyte (i.e., starting material or iodination product), MA is the mass of the analyte and MIS is the mass of the internal standard. The mass of the analyte in the reaction mixture was determined as MA=(RRFA·MIS·AA)/AIS. All samples were analyzed at least in duplicate. The iodination products of selected reactions were separated by column chromatography to obtain milligram quantities for their characterization and use as analytical standards. In the case of 3g, the isolated quantities were not sufficient for 13C NMR analysis. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | [0106] (a) To a solution of <strong>[835595-11-4]3,4-dichloro-2-iodoaniline</strong> (example 2, 2.2 g, 7.67 mmol) in dry pyridine (8 mL) was added 4-tert-butyl-3-fluorophenylsulfonyl chloride (2.11 g, 8.43 mmol) and the reaction mixture was heated at 80 0 C for overnight. LCMS indicated presence of mono and bis-sulfonamides. 10 N aq. NaOH (3 mL) and ethanol (2 mL) were added to hydrolyze the bis-sulfonamide. The reaction mixture was then heated at 80 C for 2 h. It was cooled to r.t, excess solvent was removed in vacuo to afford a dark brown solid, diluted with DCM, washed with IN aq.HCl, and purified by flash column using hexanes: ethyl acetate mixture as an eluent on silica column to get the pure 4-tert-butyl-N-(3,4-dichloro-2- iodophenyl)-3-fluorobenzsulfonamide as an off white solid (3.5 g, 91%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
15% | With hydrogen iodide; dihydrogen peroxide; In water; at 20℃;Darkness; | [0092] To a stirred suspension of 3,4-dichloroaniline (20 g, 123 mmol), HI (48%>, 15.7 g, 123 mmol), H202 (30%, 8.3 g, 246 mmol) in H20 (62 mL) at r.t. The reaction mixture was stirred in dark at r.t for overnight. The supernatant was discarded, diluted with ethyl acetate: hexanes (1 : 10), quenched with saturates NaHS03, stirred for 1 h at ambient temperature, filtered the solids. The filtrate was washed with water, saturated aqueous NaHC03, dried (Na2S04), filtered and concentrated to get 1 :4 regioisomeric mixture of iodo derivative (minor isomer is required). It was recrystallized from cyclohexane to afford 1 : 1 mixture of regioisomers enriched in the filtrate. This mixture was further purified by flash column chromatography on silica gel, eluting with ethyl acetate :hexanes (0-2%) to get the required compound as a cream color solid (5.2 g, -15% yield). 1H NMR (400 MHz, CDC13) delta 7.22 (d, J= 8.6 Hz, 1 H), 6.60 (d, J= 8.6 Hz, 1 H), 4.32 (br, 2 H). |