Structure of 569-51-7
*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 | 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. : | 569-51-7 |
Formula : | C9H6O6 |
M.W : | 210.14 |
SMILES Code : | O=C(C1=CC=CC(C(O)=O)=C1C(O)=O)O |
MDL No. : | MFCD00002468 |
InChI Key : | UJMDYLWCYJJYMO-UHFFFAOYSA-N |
Pubchem ID : | 11288 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319 |
Precautionary Statements: | P305+P351+P338 |
Num. heavy atoms | 15 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 6.0 |
Num. H-bond donors | 3.0 |
Molar Refractivity | 47.32 |
TPSA ? Topological Polar Surface Area: Calculated from |
111.9 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.03 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.26 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.78 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.87 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.07 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.4 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.4 |
Solubility | 8.28 mg/ml ; 0.0394 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.17 |
Solubility | 1.42 mg/ml ; 0.00675 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-0.53 |
Solubility | 62.6 mg/ml ; 0.298 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 |
No |
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 |
-7.4 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 |
0.56 |
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 |
---|---|---|
99% | In tetrahydrofuran; at 150℃; for 6.0h; | In a 100 mL single-necked round bottom flask, 2.1 g (10 mmol) of <strong>[569-51-7]1,2,3-benzenetricarboxylic acid</strong> (1) and 30 mL of THF were added, shaken and shaken.The solvent was distilled off under reduced pressure so that the raw material was adherent.The round-bottomed flask was placed in a 150 C oil bath and dried for 6 hours. During the process, it was obvious that water drops formed on the bottle wall. After the reaction was completed, the reaction was reduced to room temperature to obtain 21.9 g of a white solid with a yield of 99%; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid; potassium nitrate; In water; Petroleum ether; | EXAMPLE 1 5-Nitro-<strong>[569-51-7]1,2,3-benzenetricarboxylic acid</strong> To a stirred mixture of 125 g. of <strong>[569-51-7]1,2,3-benzenetricarboxylic acid</strong> and 900 ml. of concentrated sulfuric acid at 60°-70° C. is added, gradually over a 2 hour period, 312 g. of potassium nitrate. The mixture is heated at 135°-140° C. for 16 hours, cooled and treated with ice and water. Some solid is seprated out and is dissolved in water. The entire aqueous mixture is extracted with ether, the extract is washed with water and dried over magnesium sulfate. The ether is concentrated to a small volume, and petroleum ether is added to precipitate a white solid. The solid is collected and dried to give 76.5 g. of the product of the Example. | |
With sulfuric acid; potassium nitrate; In water; Petroleum ether; | EXAMPLE 9 5,5',5"-[1,3,6-Naphthalenetriyltris(sulfonylimino)]tri-<strong>[569-51-7]1,2,3-benzenetricarboxylic acid</strong> nonaphenyl ester To a stirred mixture of 125 g of <strong>[569-51-7]1,2,3-benzenetricarboxylic acid</strong> and 900 ml of concentrated sulfuric acid at 60°-70° C is added, gradually over a 2 hour period, 312 g of potassium nitrate. The mixture is heated at 135°-140° C for 16 hours, cooled and treated with ice and water. Some solid is separated out and is dissolved in water. The entire aqueous mixture is extracted with ether, the extract is washed with water and dried over magnesium sulfate. The ether is concentrated to a small volume, and petroleum ether is added to precipitate a white solid. The solid is collected and dried to give 76.5 g of 5-nitro-<strong>[569-51-7]1,2,3-benzenetricarboxylic acid</strong>. | |
With sulfuric acid; potassium nitrate; potassium hydroxide; In diethyl ether; water; isopropyl alcohol; | The mass of raw materials <strong>[569-51-7]1,2,3-benzenetricarboxylic acid</strong>, potassium hydroxide, and isopropanol used for synthesizing intermediate are 5 g, 8.4 g, 275 g. Step (1) Synthesis of 5-nitro-<strong>[569-51-7]1,2,3-benzenetricarboxylic acid</strong> (B) The mass of the starting material of intermediate 1, concentrated sulfuric acid, potassium nitrate, ether, and deionized water used in the reaction product was 5.5 g, 55.9 g, 10.9 g, 228.3 g, 10 g, respectively. |
A167741 [5156-01-4]
2-Methyl-1,4-benzenedicarboxylic acid
Similarity: 1.00
A167741 [5156-01-4]
2-Methyl-1,4-benzenedicarboxylic acid
Similarity: 1.00