Structure of 62871-28-7
*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 |
DE Stock US Stock |
Asia 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) ]} | {[ item.p_spot_brand_remark ]} 1-2 weeks {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.p_spot_brand_remark ]} 1-2 weeks {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock Inquiry - | Login - + |
Please Login or Create an Account to: See VIP prices and availability
Asia Stock: Ship in 3-5 business days
EU Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
{[ item.p_spot_brand_remark ]}
1-2weeks
Inquiry
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) ]}
{[ item.p_spot_brand_remark ]}
1-2weeks
Inquiry
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
Asia Stock: Ship in 3-5 business days
EU Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
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. : | 62871-28-7 |
| Formula : | C13H9BrN2O |
| M.W : | 289.13 |
| SMILES Code : | [NH]1C3=C(N=C1C2=C(C=CC(=C2)Br)O)C=CC=C3 |
| MDL No. : | MFCD00795713 |
| InChI Key : | DHGHFCLCUPPGKW-UHFFFAOYSA-N |
| Pubchem ID : | 4450897 |
| GHS Pictogram: |
|
| Signal Word: | Warning |
| Hazard Statements: | H302-H315-H319-H332-H335 |
| Precautionary Statements: | P280-P305+P351+P338-P310 |
| Num. heavy atoms | 17 |
| Num. arom. heavy atoms | 15 |
| Fraction Csp3 | 0.0 |
| Num. rotatable bonds | 1 |
| Num. H-bond acceptors | 2.0 |
| Num. H-bond donors | 2.0 |
| Molar Refractivity | 71.25 |
| TPSA ? Topological Polar Surface Area: Calculated from |
48.91 Ų |
| Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.97 |
| Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.58 |
| Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.7 |
| Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.86 |
| Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.72 |
| Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.16 |
| Log S (ESOL):? ESOL: Topological method implemented from |
-4.47 |
| Solubility | 0.00969 mg/ml ; 0.0000335 mol/l |
| Class? Solubility class: Log S scale |
Moderately soluble |
| Log S (Ali)? Ali: Topological method implemented from |
-4.29 |
| Solubility | 0.0147 mg/ml ; 0.0000509 mol/l |
| Class? Solubility class: Log S scale |
Moderately soluble |
| Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-5.7 |
| Solubility | 0.000578 mg/ml ; 0.000002 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) |
Yes |
| 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) |
Yes |
| 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) |
Yes |
| Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-5.52 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) |
1.92 |
* 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 |
|---|---|---|
| 89% | With A-FGO catalyst In tetrahydrofuran for 2 h; Reflux; Ionic liquid; Green chemistry | General procedure: A mixture of 1,2-phenylenediamine (0.54 g, 5.0 mmol) and 4-nitrobenzaldehyde(1.133 g, 7.5 mmol) in tetrahydrofuran (10 mL) was taken and A-FGO as thecatalyst (0.1 g) was added at room temperature. The resulting mixture was stirredfor 2 h at reflux temperature. Upon completion of the reaction (monitored by TLC), dichloromethane (10 mL) was added while being stirred for 15 min at ambient temperatures. The catalyst was removed by filtration and washed with dichloromethane for reuse in the next cycles (up to five runs) (Fig. 5). The crude product was purified by recrystallisation from ethanol to produce 0.53 g of 2-(4-nitrophenyl)benzimidazole (3d) (Ra = 98 percent). A similar procedure was applied for all other compounds. All the benzimidazole derivatives were fully characterised using the usual spectroscopic techniques. |

A105947 [113270-73-8]
2-(4-Bromophenyl)-1H-imidazo[4,5-c]pyridine
Similarity: 0.79

A254360 [169205-78-1]
N4-(3-Bromophenyl)quinazoline-4,6-diamine
Similarity: 0.75

A314569 [29914-81-6]
1,3-Bis(1H-benzo[d]imidazol-2-yl)benzene
Similarity: 0.75

A306280 [760212-58-6]
1-(4-Bromophenyl)-2-phenyl-1H-benzo[d]imidazole
Similarity: 0.75

A105947 [113270-73-8]
2-(4-Bromophenyl)-1H-imidazo[4,5-c]pyridine
Similarity: 0.79

A254360 [169205-78-1]
N4-(3-Bromophenyl)quinazoline-4,6-diamine
Similarity: 0.75

A306280 [760212-58-6]
1-(4-Bromophenyl)-2-phenyl-1H-benzo[d]imidazole
Similarity: 0.75

A135658 [1014613-64-9]
4-Bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine
Similarity: 0.71

A125463 [1044772-00-0]
7-Bromo-1-methyl-2-phenyl-1H-imidazo[4,5-c]pyridine
Similarity: 0.70

A117193 [41292-66-4]
2-Methyl-1H-benzo[d]imidazol-5-ol
Similarity: 0.72

A123019 [958649-15-5]
6-Bromo-4-hydroxyquinoline-3-carbonitrile
Similarity: 0.66

A290767 [933697-27-9]
2-(2-Aminoethyl)-1H-benzo[d]imidazol-4-ol
Similarity: 0.65

A314569 [29914-81-6]
1,3-Bis(1H-benzo[d]imidazol-2-yl)benzene
Similarity: 0.75

A306280 [760212-58-6]
1-(4-Bromophenyl)-2-phenyl-1H-benzo[d]imidazole
Similarity: 0.75

A117193 [41292-66-4]
2-Methyl-1H-benzo[d]imidazol-5-ol
Similarity: 0.72

A384338 [152628-02-9]
1,7'-Dimethyl-2'-propyl-1H,1'H-2,5'-bibenzo[d]imidazole
Similarity: 0.69

A157972 [40608-76-2]
2-Benzyl-5-methoxy-1H-benzo[d]imidazole
Similarity: 0.69