Structure of 83942-10-3
*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. : | 83942-10-3 |
Formula : | C5H4Cl2N2 |
M.W : | 163.01 |
SMILES Code : | ClC1=NC=NC(=C1Cl)C |
MDL No. : | MFCD09909763 |
InChI Key : | SIUNBOQRQYAIJI-UHFFFAOYSA-N |
Pubchem ID : | 11789537 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 9 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.2 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 37.02 |
TPSA ? Topological Polar Surface Area: Calculated from |
25.78 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.89 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.19 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.09 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.16 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.67 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.0 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.72 |
Solubility | 0.308 mg/ml ; 0.00189 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.37 |
Solubility | 0.703 mg/ml ; 0.00431 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.26 |
Solubility | 0.0892 mg/ml ; 0.000547 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) |
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 |
-5.74 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 |
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) |
1.43 |
* 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 |
---|---|---|
88.5% | With trichlorophosphate; In toluene;Reflux; | 2) The Preparation of Intermediate 4,5-dichloro-6-methylpyrimidine 50 ml of POCl3 was added dropwise to a solution of 14.5 g (0.1 mol) of <strong>[7752-72-9]4-hydroxyl-5-chloro-6-methylpyrimidine</strong> in 50 mL of toluene, the mixture was refluxed for 5-7 h after addition. After the reaction was over by Thin-Layer Chromatography monitoring, the reaction mixture was concentrated under reduced pressure to remove toluene and extra POCl3, and then poured into ice water. The water phase was extracted with ethyl acetate (3*50 ml), the organic phases were emerged, dried over anhydrous magnesium sulfate, filtered and then concentrated under reduced pressure. The residue was purified through silica column to give 14.43 g as yellow liquid with yield of 88.5%. |
88.5% | With trichlorophosphate; In toluene;Reflux; | The preparation of intermediate 4,5-dichloro-6-methylpyrimidine ;50ml of POCl3 was added dropwise to a solution of 14.5g ( 0.lmol ) of <strong>[7752-72-9]4-hydroxyl-5-chloro-6-methylpyrimidine</strong> in 50 mL of toluene, the mixture was refluxed for 5-7 hrs after addition. ;After the reaction was over by Thin-Layer Chromatography monitoring, the reaction mixture was concentrated under reduced pressure to remove toluene and extra POCl3, and then poured into ice water. ;The water phase was extracted with ethyl acetate (3x50mL), the organic phases were emerged, dried over anhydrous magnesium sulfate, filtered and then concentrated under reduced pressure. The residue was purified through silica column to give 14.43g as yellow liquid with yield of 88.5%. |
88.5% | With trichlorophosphate; In toluene;Reflux; Enzymatic reaction; | 2) Preparation of 4,5-dichloro-6-methylpyrimidineThe 14.5g (0.1mol) <strong>[7752-72-9]4-hydroxy-5-chloro-6-methylpyrimidine</strong> dissolved in 50ml of toluene, was added dropwise with stirring to the reaction flask 50ml of phosphorus oxychloride dropwise at reflux temperature the reaction completion 5-7 hours after, TLC monitored the reaction is complete. The toluene was evaporated under reduced pressure and an excess of phosphorus oxychloride, while stirring the reaction was poured into ice water, the aqueous phase was extracted with (3 × 50ml) and extracted with ethyl acetate, the combined organic phase was dried over anhydrous magnesium sulfate, filtered, desolvation . The residue was purified by column chromatography (eluent, ethyl acetate and petroleum ether (boiling range 60-90 ), the volume ratio of 1: 4) was isolated as a yellow liquid 14.43g, yield 88.5%. |
88.5% | With trichlorophosphate; In toluene; at 5 - 7℃;Reflux; | 14.5g (0.1mol) 4- hydroxy-5-chloro-6-methylpyrimidine dissolved in 50ml of toluene, was added dropwise with stirring to the reaction flask 50ml phosphorus oxychloride, after dropwise addition the reaction heated at reflux for 5-7 hours, TLC monitored after completion of the reaction. Toluene was evaporated under reduced pressure and excess phosphorus oxychloride, with stirring the reaction was poured into ice water, the aqueous phase was extracted with ethyl acetate (3 × 50ml), the combined organic phase was dried over anhydrous magnesium sulfate, filtered, and dissolved. The residue was purified by column chromatography (eluent, ethyl acetate and petroleum ether (boiling range 60-90 deg. C), the volume ratio of 1: 4) was isolated as a yellow liquid 14.43g, yield 88.5%. |
88.5% | With trichlorophosphate; In toluene;Reflux; | The 14.5g (0.1mol) 4- hydroxy-5-chloro-6-methylpyrimidine dissolved in 50ml of toluene, was added dropwise with stirring to the reaction flask 50ml of phosphorus oxychloride dropwise at reflux temperature the reaction completion 5-7 hours . After completion of the reaction was monitored by TLC, toluene was distilled off under reduced pressure and an excess of phosphorus oxychloride, while stirring the reaction was poured into ice water, the aqueous phase was extracted with (3 × 50ml) and extracted with ethyl acetate, the combined organic phase was dried over anhydrous magnesium dried, filtered, removing solvent. The residue was purified by column chromatography (eluent, ethyl acetate and petroleum ether, the volume ratio of 1: 5) was isolated yellow liquid 14.43 g, 88.5% yield. |
88.5% | With trichlorophosphate; In toluene;Reflux; | 50 ml of POCl3 was added dropwise to a solution of 14.5 g (0.1 mol) of <strong>[7752-72-9]4-hydroxyl-5-chloro-6-methylpyrimidine</strong> in 50 mL of toluene, the mixture was refluxed for 5-7 h after addition. After the reaction was over by Thin-Layer Chromatography monitoring, the reaction mixture was concentrated under reduced pressure to remove toluene and extra POCl3, and then poured into ice water. The water phase was extracted with ethyl acetate (3*50 mL), the organic phases were emerged, dried over anhydrous magnesium sulfate, filtered and then concentrated under reduced pressure. The residue was purified through silica column (ethyl acetate/petroleum ether=1:5, as an eluent) to give 14.43 g as yellow liquid with yield of 88.5%. |
88.5% | With trichlorophosphate; In toluene;Reflux; | Dissolve 14.45 g (0.1 mol) of <strong>[7752-72-9]4-hydroxy-5-chloro-6-methylpyrimidine</strong> in 50 ml of toluene and stir it under anti-flask50 ml of phosphorus oxychloride was added dropwise, and the reaction was heated to reflux for 5-7 hours. TLC was monitored after the reaction was completed. Vacuum distillation of toluene andThe amount of phosphorous oxychloride was poured into ice water with stirring, the aqueous phase was extracted with (3×50 ml) ethyl acetate, and the organic phases were combined.Anhydrous magnesium sulfate drying and desolventization. Chromatographic separation of the yellow liquid 14.43g, the yield of 88.5%. |
88.5% | With trichlorophosphate; In toluene;Reflux; | Dissolve 14.5 g (0.1 mol) of <strong>[7752-72-9]4-hydroxy-5-chloro-6-methylpyrimidine</strong> in 50 ml of toluene, add 50 ml ofphosphorus oxychloride to the reaction flask with stirring, and then heat up to reflux for 5-7 hours. After TLC monitoring was completed, toluene and excess phosphorus oxychloride were distilled off underreduced pressure. The reaction was poured into ice water with stirring. The aqueous phase was extracted with(3×50 ml) ethyl acetate, and the organic phases were combined and dried over anhydrous magnesium sulfate.Dry, filter, and dissolve. The residue was purified by column chromatography (eluent: ethyl acetate and petroleum ether, 1 : 5 in volume) to give 14.43 g of a yellow liquid, yield 88.5%. |
88.5% | With trichlorophosphate; In toluene;Reflux; | 50 ml of POCl3 was added dropwise to a solution of 14.5 g (0.1 mol) of <strong>[7752-72-9]4-hydroxyl-5-chloro-6-methylpyrimidine</strong> in 50 mL of toluene, the mixture was refluxed for 5-7 h after addition. After the reaction was over by Thin-Layer Chromatography monitoring, the reaction mixture was concentrated under reduced pressure to remove toluene and extra POCl3, and then poured into ice water. The water phase was extracted with ethyl acetate (3*50 mL), the organic phases were merged, dried over anhydrous magnesium sulfate, filtered and then concentrated under reduced pressure. The residue was purified through silica column (ethyl acetate/petroleum ether=1:5, as an eluent) to give14.43 g as yellow liquid with yield of 88.5%. |
88.5% | With trichlorophosphate; In toluene;Reflux; | 14.5 g (0.1 mol) of <strong>[7752-72-9]4-hydroxy-5-chloro-6-methylpyrimidine</strong> was dissolved in 50 ml of toluene solution.50 ml of phosphorus oxychloride was added dropwise to the reaction flask under stirring, and the mixture was heated under reflux for 5-7 hours.After the TLC monitoring reaction was completed, toluene and excess phosphorus oxychloride were distilled off under reduced pressure, and the reactant was poured into ice water with stirring.The aqueous phase was extracted with ethyl acetate (3 × 50ml), the organic phases were combined, dried over anhydrous magnesium sulfate, filtered, desolventized.Residue column chromatography (eluent is ethyl acetate and petroleum ether,Volume ratio of 1: 5) to give yellow liquid was isolated 14.43g, yield 88.5%. |
88.5% | With trichlorophosphate; In toluene;Reflux; | Dissolve 14.5g (0.1mol) <strong>[7752-72-9]4-hydroxy-5-chloro-6-methylpyrimidine</strong> in 50ml toluene solution,Under stirring, 50ml of phosphorus oxychloride was dropped into the reaction bottle, and the temperature was raised and the reaction was refluxed for 5-7 hours.After the reaction was monitored by TLC, toluene and excess phosphorus oxychloride were distilled off under reduced pressure.The reaction was poured into ice water with stirring, the aqueous phase was extracted with (3 × 50 ml) ethyl acetate, the organic phases were combined, dried over anhydrous magnesium sulfate, filtered and desolvated.The residue was separated by column chromatography (eluent was ethyl acetate and petroleum ether, volume ratio was 1: 5) to obtain a yellow liquid 14.43g, yield 88.5%. |
88.5% | With trichlorophosphate; In toluene;Reflux; | Dissolve 14.5g (0.1mol) of <strong>[7752-72-9]4-hydroxy-5-chloro-6-methylpyrimidine</strong> in 50ml of toluene solution, drop 50ml of phosphorus oxychloride into the reverse bottle with stirring, and after heating up, reflux and react for 5-7 hours , After the reaction was monitored by TLC. Toluene and excess phosphorus oxychloride were distilled off under reduced pressure, the reaction was poured into ice water with stirring, the aqueous phase was extracted with (3 × 50 ml) ethyl acetate, the organic phases were combined, dried over anhydrous magnesium sulfate, filtered and desolvated . Column chromatography of the residue (eluent is ethyl acetate and petroleum ether (boiling range 60-90 C), volume ratio is 1: 5) to obtain a yellow liquid 14.43g, yield 88.5%. |
With trichlorophosphate; In toluene;Reflux; | General procedure: POCl3 (100 mL) was added dropwise to a solution of M-2 (0.36 mol)in toluene (150 mL), the mixture was refluxed for 3-5 h. The reactionmixture was concentrated under reduced pressure to remove tolueneand extra POCl3, and then poured into ice water. The water phase wasextracted with ethyl acetate (3 × 50 mL), the emerged organic phasewas successively washed with saturated sodium bicarbonate, dried overanhydrous magnesium sulfate, filtered and then concentrated underreduced pressure. The residue was purified through silica column togive M-3 as yellow liquid. |
A153578 [115617-41-9]
4,5-Dichloro-6-ethylpyrimidine
Similarity: 0.90
A448488 [105742-66-3]
4,5-Dichloro-2,6-dimethylpyrimidine
Similarity: 0.90
A242538 [6554-69-4]
2,4,5-Trichloro-6-methylpyrimidine
Similarity: 0.86
A153578 [115617-41-9]
4,5-Dichloro-6-ethylpyrimidine
Similarity: 0.90
A448488 [105742-66-3]
4,5-Dichloro-2,6-dimethylpyrimidine
Similarity: 0.90
A242538 [6554-69-4]
2,4,5-Trichloro-6-methylpyrimidine
Similarity: 0.86