Structure of 5162-03-8
*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. : | 5162-03-8 |
Formula : | C13H9ClO |
M.W : | 216.66 |
SMILES Code : | ClC1=C(C=CC=C1)C(=O)C1=CC=CC=C1 |
MDL No. : | MFCD00000558 |
InChI Key : | VMHYWKBKHMYRNF-UHFFFAOYSA-N |
Pubchem ID : | 78838 |
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 | 2 |
Num. H-bond acceptors | 1.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 61.33 |
TPSA ? Topological Polar Surface Area: Calculated from |
17.07 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.23 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.95 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.57 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
3.53 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
4.04 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.46 |
Log S (ESOL):? ESOL: Topological method implemented from |
-4.13 |
Solubility | 0.016 mg/ml ; 0.0000738 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (Ali)? Ali: Topological method implemented from |
-4.01 |
Solubility | 0.0212 mg/ml ; 0.000098 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-5.49 |
Solubility | 0.000708 mg/ml ; 0.00000327 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) |
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) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-4.82 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<2.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.54 |
* 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 |
---|---|---|
General procedure: To a 100 mL round bottom flask equipped with a Teflon coated stir bar was added methyltriphenylphosphonium bromide (15 mmol, 1.5 equiv) and THF (40 mL). The reaction mixture was cooled to 0 C and stirred. Once cooled, KOtBu (15 mmol, 1.5 equiv) was added and the system was removed from the ice bath and let stir at room temperature for 0.5 h. Next, ketone (10 mmol, 1 equiv) was added to the system which was then purged with N2 and heated to 50 C for 3 h. Upon completion, the reaction was quenched with water (20 mL), extracted with ether (250 mL), and dried with sufficient MgSO4. The resulting extracts were concentrated in vacuo and purified via flash column chromatography. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90.9% | With oxygen; at 110℃; for 8h;Sealed tube; | Add 0.5mmol of <strong>[24892-81-7]1-chloro-2-(1-phenylvinyl)benzene</strong> and 1mL polyethylene glycol dimethyl ether (MW=250) into a test tube as a solvent, seal the test tube, perform oxygen replacement, and insert the refill The balloon with pure oxygen was placed at 110C for 8 hours and the yield was 90.9%. |
A104037 [85-29-0]
(2-Chlorophenyl)(4-chlorophenyl)methanone
Similarity: 1.00
A181433 [16611-67-9]
(2,5-Dichlorophenyl)(phenyl)methanone
Similarity: 1.00
A140612 [1016-78-0]
(3-Chlorophenyl)(phenyl)methanone
Similarity: 0.95
A104037 [85-29-0]
(2-Chlorophenyl)(4-chlorophenyl)methanone
Similarity: 1.00
A181433 [16611-67-9]
(2,5-Dichlorophenyl)(phenyl)methanone
Similarity: 1.00
A140612 [1016-78-0]
(3-Chlorophenyl)(phenyl)methanone
Similarity: 0.95
A104037 [85-29-0]
(2-Chlorophenyl)(4-chlorophenyl)methanone
Similarity: 1.00
A181433 [16611-67-9]
(2,5-Dichlorophenyl)(phenyl)methanone
Similarity: 1.00
A140612 [1016-78-0]
(3-Chlorophenyl)(phenyl)methanone
Similarity: 0.95