Structure of 7752-82-1
*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. : | 7752-82-1 |
Formula : | C4H4BrN3 |
M.W : | 174.00 |
SMILES Code : | C1=C(C=NC(=N1)N)Br |
MDL No. : | MFCD00012341 |
InChI Key : | UHRHPPKWXSNZLR-UHFFFAOYSA-N |
Pubchem ID : | 231310 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 8 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 34.14 |
TPSA ? Topological Polar Surface Area: Calculated from |
51.8 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.26 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.55 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.83 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.15 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.02 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.76 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.82 |
Solubility | 2.63 mg/ml ; 0.0151 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.21 |
Solubility | 10.7 mg/ml ; 0.0617 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.14 |
Solubility | 1.25 mg/ml ; 0.00721 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 |
-6.97 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) |
1.52 |
* 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 |
---|---|---|
With sodium hydrogencarbonate; In water; at 25℃; for 24h; | c) 6-Bromo-imidazo[1,2-a]pyrimidine; 50 mmol of 5-bromo-pyrimidin-2-ylamine are dissolved in 200 mi of saturated aqueous sodium hydrogencarbonate solution. 55 mmol of chloroacetaldehyde are added to the reaction mixture and the mixture is stirred for 24 hours at 25C. The mixture is extracted with ethyl acetate (3x300 mi) and the combined extracts are dried over sodium sulphate and evaporated under reduced pressure. Flash chromatography (Si02 60F) of the residue provides the title compound which is identified on the basis of its Rf-value. | |
In ethanol; water; at 20℃; for 16h;Heating / reflux; | Example 9; 211 212 213Part A:To compound 211 (1.00 g, 5.74 mmol) in ethanol (100 ml_) was added chloroacetaldehyde (50 wt% solution in water, 7.34 ml_, 57.5 mmol) at room temperature. The reaction mixture was heated at reflux for 16 hours at which time LC- MS analysis indicated that the reaction was complete. The reaction mixture was concentrated under vacuum. The residue was taken back up in ethyl acetate and saturated sodium bicarbonate. The organic and aqueous layers were separated. The organic layer was washed with brine, dried over anh. sodium sulfate and concentrated to afford compound 212 as a beige solid. 1H NMR (400 MHz, DMSO-d6) delta 9.32 (d, 1 H), 8.56 (d, 1 H), 7.85 (d, 1 H), 7.74 (d, 1 H). | |
With sodium hydrogencarbonate; In water; at 25℃; for 24h; | c) 6-Bromo-imidazof1w2-alPyrimidine; 50 mmol of 5-bromo-pyrimidin-2-ylamine are dissolved in 200 mi of saturated aqueous sodium hydrogencarbonate solution. 55 mmol of chloroacetaldehyde are added to the reaction mixture and the mixture is stirred for 24 hours at 25C. The mixture is extracted with ethyl acetate (3x300 ml) and the combined extracts are dried over sodium sulphate and evaporated under reduced pressure. Flash chromatography (SiO2 60F) of the residue provides the title compound which is identified on the basis of its Rf-value |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86.6% | With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; at 120℃; for 3h; | Sodium carbonate (0.636 g, 6.0 mmol) in water (2.0 mL) was added to a mixture of 5- bromopyrimidin-2-amine (0.348 g, 2.0 mmol), <strong>[850568-54-6][4-(tert-butoxycarbonyl)phenyl]boronic acid</strong> (0.533 g, 2.4 mmol) and tetrakis(triphenylphosphine)palladium (69 mg, 0.06 mmol) in ethanol (3 mL) and toluene (3 mL). The mixture was heated at 120 0C for 3 h. After cooling to RT, the mixture was diluted with EtOAc and washed with water and brine. The organic layer was dried over Na2SOzI, filtered and concentrated under reduced pressure to afford the desired product (470 mg, 86.6percent) which was directly used in next step. LCMS: (M+H) = 272.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
20 g | Under ice cooling, water (20 mL), hydrobromic acid (content 48%, 20 mL) and bromoacetaldehyde diethyl acetal (45 mL) was added to, and stirred for 1 hour 30 minutes at room temperature. After stirring the reaction solution with ice-cold vigorously was added sodium hydrogen carbonate (31 g), the reaction solution was filtered. To the filtrate, ethanol (122 ml) and 2-amino-5-bromopyrimidine (21 g) was added and stirred for 35 min at 85 C. To the reaction solution was ice-cooled, water (244 mL) was added, was neutralized with sodium hydroxide solution of 4M, and stirred for 30 minutes. Collected by filtration resulting suspension, water (60 mL), followed by n- washed with hexane (60 mL), to give after drying the title compound (20 g) as a solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | In tetrahydrofuran; at 0℃; for 3h;Inert atmosphere; | Sodium hydride (1.37g, 34.28 mmol) was slowly added to a stirred solution of 5- bromopyrimidin-2-amine (5g, 28.57 mmol) in THF (lOmL) at 0 °C under argon atmosphere followed by the addition of 2-fluoro-l-methyl-3-nitrobenzene (4.87g, 31.42 mmol). The reaction mass was stirred for 3h at room temperature. Cooled the reaction mass to 0 °C and quenched the reaction mass with ethyl acetate and water. Separated the organic layer and the organic layer was washed with brine, dried over Na2S04, filtered and concentrated under vacuum. The crude residue was purified by column chromatography on 60-120 silica gel by eluting with 0-10percent ethyl acetate - hexane to afford the desired title compound (4.5g, 52percent); LCMS: m/z = 309.0 (M+H)+. |
A175987 [31402-54-7]
5-Bromo-N-methylpyrimidin-2-amine
Similarity: 0.89
A102377 [38696-21-8]
5-Bromo-N,N-dimethylpyrimidin-2-amine
Similarity: 0.83
A198566 [17321-93-6]
2-Amino-5-bromo-4-methylpyrimidine
Similarity: 0.83
A175987 [31402-54-7]
5-Bromo-N-methylpyrimidin-2-amine
Similarity: 0.89
A102377 [38696-21-8]
5-Bromo-N,N-dimethylpyrimidin-2-amine
Similarity: 0.83
A198566 [17321-93-6]
2-Amino-5-bromo-4-methylpyrimidine
Similarity: 0.83
A171113 [77476-95-0]
(5-Bromopyrimidin-2-yl)isopropylamine
Similarity: 0.77
A175987 [31402-54-7]
5-Bromo-N-methylpyrimidin-2-amine
Similarity: 0.89
A102377 [38696-21-8]
5-Bromo-N,N-dimethylpyrimidin-2-amine
Similarity: 0.83
A198566 [17321-93-6]
2-Amino-5-bromo-4-methylpyrimidine
Similarity: 0.83