Structure of 15598-33-1
*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. : | 15598-33-1 |
Formula : | C4H2Cl2FN3 |
M.W : | 181.98 |
SMILES Code : | NC1=NC(Cl)=C(F)C(Cl)=N1 |
MDL No. : | MFCD11870221 |
InChI Key : | PSEWFMLZDMIBMC-UHFFFAOYSA-N |
Pubchem ID : | 15221577 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | 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 | 3.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 36.41 |
TPSA ? Topological Polar Surface Area: Calculated from |
51.8 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.42 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.88 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.93 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.05 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.09 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.67 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.6 |
Solubility | 0.461 mg/ml ; 0.00253 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.59 |
Solubility | 0.468 mg/ml ; 0.00257 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.8 |
Solubility | 0.286 mg/ml ; 0.00157 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 |
-6.08 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 |
2.0 |
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) |
1.77 |
* 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 |
---|---|---|
47% | With trichlorophosphate; | B. Preparation of 5-fluoro-4,6-dichloro-2-pyrimidineamine (4) 5-Fluoro-4,6-dihydroxy-2-pyrimidineamine (3) (450 mg, 3 mmol), phosphorous oxychloride (972 mg, 6 mmol) and 2-picoline (633 mg, 7 mmol) were charged to a 15 ml round bottom flask and heated at 110 C. for 3.5 hours. The reaction mixture was then poured onto ice. The ice solution was neutralized to pH 5.5 and refluxed under argon for 1 hour. The solution was cooled on ice and the precipitate was collected, yielding (4) as a brown solid (268 mg, 47%): MS (70 eV, EI) m/z (relative intensity) 101 (M+, 181) 183 (66), 146 (56), 85 (34), 154 (28). Exact Mass Calcd for C4 H2 N3 Cl2 F: 180.9610. Found: 180.9607. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With ammonium hydroxide; In ethanol; | C. Preparation of 5-Fluoro-6-chloro-2,4-pyrimidinediamine (5) 5-Fluoro-4,6-dichloro-2-pyrimidineamine (4) (204 mg, 1 mmol) and ammonium hydroxide (15 ml) were charged to a sealed tube and ethanol (1.5 ml) added. The tube was heated at 100 C. for 24 hours. The solution was concentrated. The residue was absorbed on silica gel and chromatographed (elution with ethyl acetate), yielding (5) as a white powder (118 mg, 65%): MS (70 eV, EI) m/z (relative intensity) 162 (M+, 100), 43 (92), 164 (33), 127 (29), 135 (16). Exact Mass Calcd for C4 H4 N4 ClF: 162.0108. Found: 162.0100. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With water; at 50 - 70℃; | Cool the system to 50 ~ 60 C,The syrupy reaction droplets were added to 350 g of cold water for quenching reaction.The reaction solution gradually dissolves under stirring.Control the temperature inside the kettle to not exceed 50 C,After the addition,The reaction solution is directly heated to an internal temperature of 60 to 70 C.Re-reaction for 3 to 4 hours,The system gradually precipitates the target product.Cool to an internal temperature of 5 to 10 C,The reaction solution is centrifuged.Get the filter cake,Then the filter cake is rinsed with 100 ml of 5% ammonia water.Check the pH value of the lotion 8~9,The filter cake is a white solid product. Solid product is infrared dried,Obtained 32.8 g of solid product,The product has been confirmed by nuclear magnetics, and the product structure is correct.The liquid phase content of the product is 98.2%, the water content is 0.24%, and the yield is 90%. |
A120053 [213265-83-9]
4,6-Dichloro-5-fluoropyrimidine
Similarity: 0.90
A104781 [6693-08-9]
2,4,6-Trichloro-5-fluoropyrimidine
Similarity: 0.82
A228793 [1683-75-6]
2-Amino-4-chloro-5-fluoropyrimidine
Similarity: 0.81
A116154 [105806-13-1]
4,6-Dichloro-5-fluoro-2-methylpyrimidine
Similarity: 0.79
A120053 [213265-83-9]
4,6-Dichloro-5-fluoropyrimidine
Similarity: 0.90
A104781 [6693-08-9]
2,4,6-Trichloro-5-fluoropyrimidine
Similarity: 0.82
A228793 [1683-75-6]
2-Amino-4-chloro-5-fluoropyrimidine
Similarity: 0.81
A116154 [105806-13-1]
4,6-Dichloro-5-fluoro-2-methylpyrimidine
Similarity: 0.79
A105522 [10397-15-6]
4,6-Dichloro-N-methylpyrimidin-2-amine
Similarity: 0.73
A228793 [1683-75-6]
2-Amino-4-chloro-5-fluoropyrimidine
Similarity: 0.81
A105522 [10397-15-6]
4,6-Dichloro-N-methylpyrimidin-2-amine
Similarity: 0.73
A103329 [7153-13-1]
2-Amino-4,6-dichloro-5-methylpyrimidine
Similarity: 0.67
A121493 [51501-53-2]
4,5,6-Trichloropyrimidin-2-amine
Similarity: 0.65
A134785 [55583-59-0]
2,5-Diamino-4,6-dichloropyrimidine
Similarity: 0.63
A120053 [213265-83-9]
4,6-Dichloro-5-fluoropyrimidine
Similarity: 0.90
A104781 [6693-08-9]
2,4,6-Trichloro-5-fluoropyrimidine
Similarity: 0.82
A228793 [1683-75-6]
2-Amino-4-chloro-5-fluoropyrimidine
Similarity: 0.81
A116154 [105806-13-1]
4,6-Dichloro-5-fluoro-2-methylpyrimidine
Similarity: 0.79
A105522 [10397-15-6]
4,6-Dichloro-N-methylpyrimidin-2-amine
Similarity: 0.73