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 6283-25-6
*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. : | 6283-25-6 |
Formula : | C6H5ClN2O2 |
M.W : | 172.57 |
SMILES Code : | C1=C(C=CC(=C1N)Cl)[N+](=O)[O-] |
MDL No. : | MFCD00007668 |
InChI Key : | KWIXNFOTNVKIGM-UHFFFAOYSA-N |
Pubchem ID : | 22691 |
GHS Pictogram: |
![]() ![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H300+H310+H330-H315-H319-H373-H341-H411 |
Precautionary Statements: | P273-P260-P262-P280-P391-P301+P310+P330-P302+P352+P310-P304+P340+P310-P403+P233 |
Class: | 6.1 |
UN#: | 2237 |
Packing Group: | Ⅲ |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 44.68 |
TPSA ? Topological Polar Surface Area: Calculated from |
71.84 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.19 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.23 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.84 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.88 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
-0.37 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.15 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.65 |
Solubility | 0.384 mg/ml ; 0.00223 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.37 |
Solubility | 0.073 mg/ml ; 0.000423 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.03 |
Solubility | 1.61 mg/ml ; 0.00931 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 |
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) |
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 |
-5.77 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<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.08 |
* 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 |
---|---|---|
95% | With 5%-palladium/activated carbon; hydrazine hydrate; In methanol; at 20℃; for 0.0833333h; | General procedure: To a mixture ofhalogenated nitroarene (1 mmol), Pd/C(5percent), and MeOH (5mL) was added NH2NH2·H2O (10 mmol), and the resultingsolution was heated at 80 °C reflux condition for 5 min. Thenthe mixture was filtered and concentrated in vacuo. Thecrude material was purified by flash column |
41% | With iron; ammonium chloride; In water; at 78℃; for 1h; | Method 61; 4-Chlorobenzene- 1 ,3-diamine; To a solution of ammonium chloride (1.57g, 29mmol) in H2O (10ml) were added 2- chloro-5-nitroaniline (1.Og, 5.8mmol) and iron powder (1.62 g, 29 mmol). The solution was stirred at 78 °C for one hour then filtered at 50 °C. The filtrate was collected and the solvent was removed under reduced pressure. The residue was taken up in DCM and filtered. The filtrate was collected and the solvent was removed under reduced pressure affording 337 mg of the title compound (41 percent); m/z 143. |
98%Chromat. | With hydrazine hydrate; In ethanol; at 80℃; for 1h;Inert atmosphere; | General procedure: Hydrazine hydrate was chosen as the hydrogen donor for the low emission of pollutants. In a typical procedure, hydrazine hydrate (4 equiv) was added into the reactor which containing fresh prepared catalyst as described above. Then the reactor was put into a preheated oil bath with a stirring speed of 500 rpm, and the substrate (1 mmol)dissolved in 1 mL ethanol was added drop-wisely under argon. The reactions were monitored by TLC. After the reaction, the reaction mixture was vacuum filtered through a pad of silica on a glass-fritted funnel and an additional 15 mL of ethyl acetate (5 mL portions) was used to rinse the product from the silica, the filtrate was concentrated in vacuum and analyzed by GC. Products were purified by column chromatography and identified by 1H NMR and 13C NMR. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 20h; | Example 50 [0207] A mixture of <strong>[14190-59-1]thiazole-2-carboxylic acid</strong> (978 mg, 7.57 mmol), 2- chloro-5-nitroaniline (1 .19 g, 6.89 mmol), HATU (4.45 g, 1 1 .7 mmol), and DIEA (4.80 ml_, 27.6 mmol) in DMF (50 ml_) was stirred at room temperature for 20 hrs. EtOAc was added and the mixture was washed with aq NaHC03. The organic layer was dried over anhydrous Na2SO4 and crystallized out of EtOAc/hexanes. The crystals were collected by filtration under reduced pressure and washed with minimal EtOAc. The supernatant liquid was concentrated under reduced pressure, and the resulting residue was purified by flash column chromatography on silica gel (EtOAc/hexanes) to yield additional desired compound N-(2-chloro-5-nitrophenyl)thiazole-2- carboxamide (912 mg, 47percent) as an off-white crystalline solid. 1H-NMR (400 MHz, de-DMSO): delta 10.43 (s, 1 H), 8.88 (d, J = 2.8 Hz, 1 H), 8.24 (d, J = 2.8 Hz, 1 H), 8.18 (d, J = 3.2 Hz, 1 H), 8.13-8.10 (m, 1 H), 7.91 (d, J = 9.2 Hz, 1 H); MS (ESI): Calcd. for C10H6CIN3O3S: 283; found: 284 (M+H)+. |