Structure of 135-76-2
*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. : | 135-76-2 |
Formula : | C10H7NaO4S |
M.W : | 246.22 |
SMILES Code : | O=S(C1=CC=C2C=C(O)C=CC2=C1)([O-])=O.[Na+] |
MDL No. : | MFCD00070488 |
InChI Key : | ZPWQALCOMQRMRK-UHFFFAOYSA-M |
Pubchem ID : | 23667648 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 16 |
Num. arom. heavy atoms | 10 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 4.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 53.98 |
TPSA ? Topological Polar Surface Area: Calculated from |
85.81 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
-5.69 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.27 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.53 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.62 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.77 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
-0.1 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.93 |
Solubility | 2.87 mg/ml ; 0.0117 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.63 |
Solubility | 5.73 mg/ml ; 0.0233 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.86 |
Solubility | 0.343 mg/ml ; 0.00139 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) |
Yes |
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 |
-7.61 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 |
1.0 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) |
2.03 |
* 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 |
---|---|---|
Step 1 (VII-1): STR29 124 g (0.5 mol) of <strong>[50594-82-6]3,4,5-trichlorobenzotrifluoride</strong> are added to a stirred mixture of 135 g (0.5 mol) of the sodium salt of 6-hydroxy-naphthalene-2-sulphonic acid, 30 g (0.54 mol) of potassium hydroxide powder and 1,000 ml of dimethyl sulphoxide, and the reaction mixture is stirred first for 3 hours at 60 C. and then for 15 hours at 20 C. After the mixture has been concentrated, the residue is digested with water, and the product which has been obtained in crystalline form is isolated by filtration with suction. This gives 209.5 g (91% of theory) of the sodium salt of 6-(2,6-dichloro-4-trifluoromethyl-phenoxy)-naphthalene-2-sulphonic acid, which melts above 310 C. with decomposition. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
A diazo slurry is prepared by dissolving 13.4 parts of 2- AMINONAPHTAHLENE-1-SULFONIC acid in 140 parts of water and 4. 8 parts of 50% sodium hydroxide solution. The solution is cooled to 0 C. by the addition of ice and diazotized by the addition of 17 parts of a 25% solution of sodium nitrite and 22 parts of 20 Baume hydrochloric acid and stirring the slurry at 5- 10 C. for 40 minutes. Excess nitrite is quenched with sulfamic acid. A small amount of an antifoam agent is used to control the foam. A coupler slurry is prepared by dissolving 15.4 parts of sodium salt of 2-hydroxy-naphthalene-6-sulfonic acid (Schaeffer's Salt) in 500 parts of water containing 4.5 parts of 50% sodium hydroxide. Alkylamine-guanidine polyoxyethanol (1.7 parts) is added and the slurry is cooled to 20 C. with ice. The diazo slurry is coupled into the coupler slurry over a period of 30 minutes while maintaining the pH at 6-8. The pH of the slurry is then raised to 9.8 by addition of 10 percent solution of sodium hydroxide and the mixture is stirred 20 minutes. Alkylamine-guanidine polyoxyethanol (1.0 part) is added, the pH is adjusted to 6.5 and 24 parts strontium nitrate are added. The slurry is stirred for 50 minutes at pH 7.5, and heated at a rate of approximately 1 C. /MINUTE TO BOILING AND BOILED FOR TWO HOURS. THE SLURRY IS THEN ICED TO LOWER than 50 C. and filtered ; the filter cake is washed with water, dried overnight at 80 C. and pulverized to give a red pigment powder. Referring to Figure 1, an X-ray diffraction pattern of the Example 1 pigment shows high diffraction intensity at diffraction angles (CT: 2. 0S, SS: 0.020 dg, WL: 1.5406) of 10. 4, 17. 5, 18. 7, 21. 6 and 23, moderate diffraction intensities at 14. 4, 15, 24. 4, 24. 8, 25. 2 and 26. 2 and relatively low diffraction intensities at 15. 4, 17. 5, 17. 8, 19. 3, 20, 21, 21. 8, 26. 6, 28. 6, 30. 2, 31. 6, 32. 1, 34. 8 and 38. The X-ray diffraction pattern indicates that the material is of a crystalline nature. The sharp and accountable peaks of Figure 1 indicate that the pigment of Example 1 made in accordance with the present invention is essentially pure. Example 4 The procedure of Example 1 is repeated except that after alkylamine- guanidine POLYOXYETHANOL is added (second instance) the pH is adjusted to 6 instead of 7.5 to give a red pigment powder. | ||
The procedure of Example 1 is repeated except that 1.7g of bis (2- HYDROXYETHLY) cocamine oxide is added instead of 1.0 part of alkylamine- guanidine polyoxyethanol to give a red pigment powder. Example 3 The procedure of Example 2 is repeated except that after bis (2- HYDROXYETHLY) cocamine oxide is added, the pH is adjusted to 9.2 instead of 7.5 to give a red pigment powder. | ||
Comparative Example 1 The procedure of Example 1 is repeated except that after coupling alkylamine-guanidine polyoxyethanol is not added to give a red pigment powder. Comparative Example 2 The procedure of Example 4 is repeated except that after coupling alkylamine-guanidine polyoxyethanol is not added to give a red pigment powder. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
A diazo slurry is prepared by dissolving 13.4 parts of 2- AMINONAPHTAHLENE-1-SULFONIC acid in 140 parts of water and 4.8 parts of 50% sodium hydroxide solution. The solution is cooled to 0 C. by the addition of ice and diazotized by the addition of 17 parts of a 25% solution of sodium nitrite and 22 parts of 20 Baume hydrochloric acid and stirring the slurry at 5- 10 C. for 40 minutes. Excess nitrite is quenched with sulfamic acid. A small amount of an antifoam agent is used to control the foam. A coupler slurry is prepared by dissolving 15.4 parts of sodium salt of 2-hydroxy-naphthalene-6-sulfonic acid (Schaeffer's Salt) by heating in 500 parts of water containing 4.5 parts of 50% sodium hydroxide. The slurry is cooled to 20 C. with ice. The diazo slurry is coupled into the coupler slurry over a period of 30 minutes while maintaining the pH at 6-8. The pH of the slurry is then raised to 9.8 by addition of 10 percent solution of sodium hydroxide followed by the addition of and 2.5 parts of bis (2-hydroxyethyl) cocamine oxide. The mixture is stirred 20 minutes, pH is adjusted to 8 and 22 parts calcium chloride are added. The slurry is stirred for 50 minutes and heated to boiling at a rate of APPROXIMATELY 1 C. /MINUTE AND BOILED FOR TWO HOURS. THE SLURRY IS THEN ICED to lower than 50 C. and filtered; the filter cake is washed with water, dried overnight at 80 C. and pulverized to give a red pigment powder. Example 2 The procedure of Example 1 is repeated except that after addition of bis (2-hydroxyethyl) cocamine oxide, the pH is adjusted to 6.5 instead of 8 to give a red pigment powder. Example 3 The procedure of Example 1 is repeated except that after addition of bis (2-hydroxyethyl) cocamine oxide, the pH is adjusted to 5 instead of 8 to give a red pigment powder. | ||
The procedure of Example 1 is repeated except that 2 parts of alkylamine-guanidine polyoxyethanol are added instead of 1.7 parts of bis (2- hydroxyethyl) cocamine oxide to give a red pigment powder. Example 5 The procedure of Example 4 is repeated except that after addition of alkylamine-guanidine polyoxyethanol, the pH is adjusted to 6.5 instead of 8 to give a red pigment powder | ||
The procedure of Example 1 is repeated except that bis (2- hydroxyethyl) cocamine oxide is not added to the reaction mixture to give a red pigment powder. Comparative Example 2 The procedure of Comparative Example 1 is repeated except that before the addition of calcium chloride, the pH is adjusted to 6.5 instead of 8 to give a red pigment powder. |
A613791 [825652-02-6]
Sodium 6-hydroxynaphthalene-2-sulfonate xhydrate
Similarity: 1.00
A345417 [25679-39-4]
3,5-Di-tert-butyl-4-hydroxybenzenesulfonic acid
Similarity: 0.85
A218455 [10580-19-5]
Sodium 4-hydroxybenzenesulfonate dihydrate
Similarity: 0.84
A400399 [825-90-1]
Sodium 4-hydroxybenzenesulfonate
Similarity: 0.84
A196604 [304675-74-9]
Sodium 4-vinylbenzenesulfonate hydrate
Similarity: 0.78