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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
Structure of 2905-25-1
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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
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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. : | 2905-25-1 |
Formula : | C6H4BrClO2S |
M.W : | 255.52 |
SMILES Code : | O=S(C1=CC=CC=C1Br)(Cl)=O |
MDL No. : | MFCD00051971 |
InChI Key : | VFPWGZNNRSQPBT-UHFFFAOYSA-N |
Pubchem ID : | 520403 |
GHS Pictogram: |
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Signal Word: | Danger |
Hazard Statements: | H314 |
Precautionary Statements: | P280-P305+P351+P338-P310 |
Class: | 8 |
UN#: | 3261 |
Packing Group: | Ⅱ |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 47.23 |
TPSA ? Topological Polar Surface Area: Calculated from |
42.52 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.85 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.64 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.46 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.28 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.02 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.45 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.43 |
Solubility | 0.096 mg/ml ; 0.000376 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.18 |
Solubility | 0.167 mg/ml ; 0.000655 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.79 |
Solubility | 0.041 mg/ml ; 0.00016 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) |
Yes |
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 |
-5.98 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<0.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.0 |
* 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 |
---|---|---|
31% | EXAMPLE 37 2-Bromo-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide 2-Bromo-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide was prepared from <strong>[33084-49-0]5-amino-4-bromo-3-methylisoxazole</strong> and 2-bromobenzenesulfonyl chloride according to the procedures described in Example 5. The crude product was purified by recrystallization from ethyl acetate/hexanes to give a crystalline solid, m.p. 84-86 C., yield 31%. | |
31% | EXAMPLE 77 2-Bromo-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide 2-Bromo-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide was prepared from <strong>[33084-49-0]5-amino-4-bromo-3-methylisoxazole</strong> and 2-bromobenzenesulfonyl chloride according to the procedures described in Example 45. The crude product was purified by recrystallization from ethyl acetate/hexanes to give a crystalline solid, m.p. 84-86 C., yield 31%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In tetrahydrofuran; for 8 - 16h; | To a solution of (S) isoleucinol (23 mg, 0.2 mmol) in THF (3 mL) was added triethylamine (46 P, L, 0.24 mmol) and 2-bromobenzenesulfonyl chloride (51 mg, 0.2 mmol). The solution was stirred for 8 TOL6 hours, then concentrated. The residue was dissolved in MEOH (1.5 mL) and purified by semi-preparative RP-HPLC using the following conditions: Column: Phenomenex C18 Luna 21.6 mm x 60 mm, 5 1 Solvent A: Water (0.02percent TFA buffer) Solvent B: Acetonitrile (0.02 percent TFA buffer) Solvent Gradient: Time 0: 10 percent B; 2.5 min: 10 percent B; 14 min: 90 percent B. Flow Rate: 22.5 mL/min The product peak was collected based on UV absorption and concentrated to give Example 1 (37.7 mg). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | General procedure: To a solution of 2-iodophenol (10a) (500 mg, 2.27 mmol) in anhydrous dichloromethane (20 mL), Et3N (2 mL) and DMAP (14 mg, 5 mol %) were added at 0 C and stirred for 15 min. Then 2-bromobenzene-1-sulfonyl chloride (11) (581 mg, 2.27 mmol) in anhydrous dichloromethane (10 mL) was added dropwise to the reaction mixture and stirred for 2 h. The reaction mixture was washed with H2O (3*10 mL) and brine (10 mL) and dried (Na2SO4). Then it is concentrated under reduced pressure to give the crude product, which was subjected to silica gel chromatography (5% EtOAc/pet ether). 5.2.2. Preparation of 2-iodopyridin-3-yl 2-bromobenzenesulfonate (12b). Prepared using <strong>[40263-57-8]2-iodopyridin-3-ol</strong> (10b) (500 mg, 2.26 mmol), 2-bromobenzene-1-sulfonyl chloride (11) (578 mg, 2.26 mmol), anhydrous dichloromethane (30 mL), Et3N (2 mL) and DMAP (14 mg, 5 mol %). The product was purified by column chromatography (20% EtOAc/pet ether) to yield compound 12b (975 mg, 98%) as a white solid; mp 140-143 C; Rf (30% EtOAc/pet. ether) 0.30; IR (KBr, cm-1) νmax: 3099, 2981, 1386, 1180; 1H NMR (CDCl3, 400 MHz): δ=8.28 (dt, J=4.6, 1.4 Hz, 1H), 8.06 (dt, J=7.5, 2.2 Hz, 1H), 7.85 (dt, J=7.7, 1.1 Hz, 1H), 7.57-7.46 (m, 3H), 7.27-7.24 (m, 1H); 13C NMR (CDCl3, 100 MHz): δ=148.8, 148.3, 136.3, 135.7, 132.5, 130.1, 128.0, 123.6, 121.9, 114.4; HRMS (ES+): MH+, found 439.8451, 441.8425. C11H8BrINO3S requires 439.8453, 441.8432. |