Structure of 1698-53-9
*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. : | 1698-53-9 |
Formula : | C10H6Cl2N2O |
M.W : | 241.07 |
SMILES Code : | O=C1C(Cl)=C(Cl)C=NN1C2=CC=CC=C2 |
MDL No. : | MFCD00006470 |
InChI Key : | VKWCOHVAHQOJGU-UHFFFAOYSA-N |
Pubchem ID : | 72813 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 15 |
Num. arom. heavy atoms | 12 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 59.85 |
TPSA ? Topological Polar Surface Area: Calculated from |
34.89 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.22 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.09 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.54 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.95 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.8 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.52 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.18 |
Solubility | 0.16 mg/ml ; 0.000665 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.45 |
Solubility | 0.85 mg/ml ; 0.00353 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.49 |
Solubility | 0.0078 mg/ml ; 0.0000324 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 |
-6.29 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) |
1.82 |
* 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 |
---|---|---|
92.3% | With ammonia In water | EXAMPLE 2 Preparation of 4-amino-5-chloro-1-phenylpyridazin-6-one (chloridazon) using bis(4-hydroxyphenyl) sulfone as catalyst In a 1 l stirring autoclave, 300 parts of water, 210 parts (3.09 mol) of 25percent strength ammonia, 36 parts (0.15 mol) of 4,5-dichloro-1-phenylpyridazin-6-one (purity: 99.7percent) and 37.5 parts (0.15 mol) of bis(4-hydroxyphenyl)sulfone were stirred at 130° C. for 8 hours. The pressure rose steadily to about 5 bar. After stirring overnight, the autoclave was depressurized to atmospheric pressure, with the excess ammonia being stripped off. After cooling to room temperature, the precipitated solid was filtered off, washed with water and dried at 50° C. in a vacuum drying oven. This gave 30.7 parts of 4-amino-5-chloro-1-phenylpyridazin-6-one having a purity of 99.9percent; this corresponds to a yield of 92.3percent of theory. The pH of the filtrate was adjusted to 1.4 using 60percent strength sulfuric acid and the precipitated bis(4-hydroxyphenyl)sulfone was filtered off and washed with water. This gave 53.5 parts of bis(4-hydroxyphenyl)sulfone having a water content of 30percent. This corresponds to 99.8percent of the amount of catalyst used. |
90% | With ammonia In water | EXAMPLE 1 Preparation of 4-amino-5-chloro-1-phenylpyridazin-6-one (chloridazon) using bis(4-hydroxyphenyl)sulfone In a 250 ml stirring autoclave, 100 parts of water, 70 parts (1.03 mol) of 25percent strength ammonia, 12 parts (0.05 mol) of 4,5-dichloro-1-phenylpyridazin-6-one (purity: 99.7percent) and 12.5 parts (0.05 mol) of bis(4-hydroxyphenyl)sulfone were stirred at 130° C. for 8 hours. The pressure rose steadily to about 5 bar. After stirring overnight, the autoclave was depressurized to atmospheric pressure, with the excess ammonia being stripped off. After cooling to room temperature, the precipitated solid was filtered off, washed with water and dried at 50° C. in a vacuum drying oven. This gave 10.1 parts of 4-amino-5-chloro-1-phenylpyridazin-6-one having a purity of 98.8percent; this corresponds to a yield of 90percent of theory. The pH of the filtrate was adjusted to 1.5 using 60percent strength sulfuric acid and the precipitated bis(4-hydroxyphenyl)sulfone was filtered off, washed with water and dried. This gave 12.6 parts of bis(4-hydroxyphenyl)sulfone having a purity of 99.2percent; this corresponds to 100percent of the amount of catalyst used. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91.1% | With ammonia In water | EXAMPLE 5 Preparation of 4-amino-5-chloro-1-phenylpyridazin-6-one (chloridazon) using 4,4'-dihydroxybenzophenone as catalyst In a 250 ml stirring autoclave, 100 parts of water, 70 parts (1.03 mol) of 25percent strength ammonia, 12 parts (0.05 mol) of 4,5-dichloro-1-phenylpyridazin-6-one (purity: 99.7percent) and 10.7 parts (0.05 mol) of 4,4'-dihydroxybenzophenone were stirred at 130° C. for 8 hours. The pressure rose steadily to about 4.5 bar. After stirring overnight, the autoclave was depressurized to atmospheric pressure, with the excess ammonia being stripped off. After cooling to room temperature, the precipitated solid was filtered off, washed with water and dried at 50° C. in a vacuum drying oven. This gave 10.2 parts of 4-amino-5-chloro-1-phenylpyridazin-6-one having a purity of 98.9percent; this corresponds to a yield of 91.1percent of theory. The pH of the filtrate was adjusted to 1.5 using 60percent strength sulfuric acid and the precipitated 4,4'-dihydroxybenzophenone was filtered off, washed with water and dried. This gave 10.9 parts of 4,4'-dihydroxybenzophenone having a purity of 98.3percent; this corresponds to 100percent of the amount of catalyst used. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.2% | With ammonia In water | EXAMPLE 4 Preparation of 4-amino-5-chloro-1-phenylpyridazin-6-one (chloridazon) using 4-nitrophenol as catalyst In a 250 ml stirring autoclave, 100 parts of water, 70 parts (1.03 mol) of 25percent strength ammonia, 12 parts (0.05 mol) of 4,5-dichloro-1-phenylpyridazin-6-one (purity: 99.7percent) and 14.2 parts (0.1 mol) of 98percent-pure 4-nitrophenol were stirred at 130° C. for 8 hours. The pressure rose to about 4 bar. After stirring overnight, the autoclave was depressurized to atmospheric pressure, with the excess ammonia being stripped off. After cooling to room temperature, the precipitated solid was filtered off, washed with water and dried at 50° C. in a vacuum drying oven. This gave 10.3 parts of 4-amino-5-chloro-1-phenylpyridazin-6-one having a purity of 99.1percent; this corresponds to a yield of 92.2percent of theory. The pH of the filtrate was adjusted to 1.0 using 60percent strength sulfuric acid and the precipitated 4-nitrophenol was filtered off, washed with water and dried. This gave 14 parts of 4-nitrophenol having a purity of 98.1percent; this corresponds to 98.8percent of the amount of catalyst used. |
A178948 [41933-33-9]
2-Benzyl-4,5-dichloropyridazin-3(2H)-one
Similarity: 0.76
A115229 [13589-77-0]
5-Amino-2-phenylpyridazin-3(2H)-one
Similarity: 0.70
A159497 [867130-83-4]
4-Amino-6-chloro-2-phenylpyridazin-3(2H)-one
Similarity: 0.66
A147182 [14305-08-9]
4,5-Dibromo-2-phenylpyridazin-3(2H)-one
Similarity: 0.64
A202494 [2095779-74-9]
6-Chloro-2-(3,5-dimethoxyphenyl)pyridazin-3(2H)-one
Similarity: 0.61
A357393 [933-76-6]
4,5-Dichloro-2-methylpyridazin-3(2H)-one
Similarity: 0.79
A655552 [84956-71-8]
2-(tert-Butyl)-4,5-dichloropyridazin-3(2H)-one
Similarity: 0.78
A178948 [41933-33-9]
2-Benzyl-4,5-dichloropyridazin-3(2H)-one
Similarity: 0.76
A160304 [98083-43-3]
1-(5-Chloro-1H-indazol-1-yl)ethanone
Similarity: 0.68
A123395 [932-22-9]
4,5-Dichloro-3(2H)-pyridazinone
Similarity: 0.67
A357393 [933-76-6]
4,5-Dichloro-2-methylpyridazin-3(2H)-one
Similarity: 0.79
A655552 [84956-71-8]
2-(tert-Butyl)-4,5-dichloropyridazin-3(2H)-one
Similarity: 0.78
A178948 [41933-33-9]
2-Benzyl-4,5-dichloropyridazin-3(2H)-one
Similarity: 0.76
A115229 [13589-77-0]
5-Amino-2-phenylpyridazin-3(2H)-one
Similarity: 0.70
A160304 [98083-43-3]
1-(5-Chloro-1H-indazol-1-yl)ethanone
Similarity: 0.68
A357393 [933-76-6]
4,5-Dichloro-2-methylpyridazin-3(2H)-one
Similarity: 0.79
A655552 [84956-71-8]
2-(tert-Butyl)-4,5-dichloropyridazin-3(2H)-one
Similarity: 0.78
A178948 [41933-33-9]
2-Benzyl-4,5-dichloropyridazin-3(2H)-one
Similarity: 0.76
A115229 [13589-77-0]
5-Amino-2-phenylpyridazin-3(2H)-one
Similarity: 0.70
A123395 [932-22-9]
4,5-Dichloro-3(2H)-pyridazinone
Similarity: 0.67