Structure of 2449-35-6
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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.
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Batch number can be found on the product's label following the word 'Batch'.
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CAS No. : | 2449-35-6 |
Formula : | C14H10O6S |
M.W : | 306.29 |
SMILES Code : | O=S(C1=CC=C(C=C1)C(O)=O)(C2=CC=C(C=C2)C(O)=O)=O |
MDL No. : | MFCD00020375 |
InChI Key : | SQJQLYOMPSJVQS-UHFFFAOYSA-N |
Pubchem ID : | 224167 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 21 |
Num. arom. heavy atoms | 12 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 4 |
Num. H-bond acceptors | 6.0 |
Num. H-bond donors | 2.0 |
Molar Refractivity | 72.3 |
TPSA ? Topological Polar Surface Area: Calculated from |
117.12 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.21 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.76 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.0 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.24 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.14 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.87 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.01 |
Solubility | 0.302 mg/ml ; 0.000985 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.84 |
Solubility | 0.0446 mg/ml ; 0.000146 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.57 |
Solubility | 0.0819 mg/ml ; 0.000267 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 |
-6.92 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<0.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.87 |
* 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 |
---|---|---|
56% | With sodium carbonate; In water; at 140℃; for 72h; | A mixture of Ni(NO3)2·6H2O(29.1 mg, 0.1 mmol), H2E1 (30.4 mg, 0.1 mmol), Na2CO3 (10.6 mg, 0.1 mmol), and pbtx (24.0 mg, 0.1 mmol) was dissolved in 10 mL of distilled water. The final mixture was sealed in a 15 mL Parr Teflon-lined stainless-steel vessel and heated at 140 C for three days, and then the reaction system was cooled to room temperature. Green crystals were obtained in 56% (35.8 mg) yield (based on Ni). Elemental analysis (EA) (%) Calcd for(C26H24N6Ni1O8S1): C, 48.84; N, 13.14; H, 3.75. Found: C, 48.77; N, 13.25; H, 3.61.FT-IR(KBr, cm-1): 3379(br), 3114(w), 1601(m), 1550(m), 1396(s), 1280(m), 1166(m),1010(m), 866(w), 744(s), 677(m), 616(m), 488(w). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | With sodium carbonate; In water; at 140℃; for 72h; | A mixture of Co(NO3)2·6H2O (29.1 mg, 0.1 mmol), H2E1 (30.4 mg, 0.1 mmol), Na2CO3 (10.6 mg, 0.1 mmol), and pbtx (24.0 mg, 0.1 mmol) was dissolved in 10 mL of distilled water. The final mixture was sealed in a 15 mL Parr Teflon-lined stainless-steel vessel and heated at 140 C for three days, and then the reaction system was cooled to room temperature. Purple crystals were obtained in 56% (36.1 mg) yield (based on Co). EA (%) Calcd for (C26H24N6Co1O8S1): C,48.83; N, 13.14; H, 4.07. Found: C, 48.93; N, 13.27; H, 3.98. FT-IR(KBr, cm-1): 3449(br),3148(w), 1595(m), 1544(m), 1393(s), 1278(m), 1166(m), 1018(w), 857(w), 748(s), 677(w),615(w), 490(w). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With sodium carbonate; In water; at 140℃; for 72h;Autoclave; | CdNO3·4H2O (30.8 mg, 0.1 mmol),4,4-sulfonyldibenzoic acid (30.4 mg, 0.1 mmol),Na2CO3 (10.6 mg, 0.1 mmol),Tmb (24.0 mg, 0.1 mmol) was dissolved in 10 ml of water, and then placed in a 25 ml autoclave, and the reactor was placed in an oven.The reaction was carried out for 3 days at 140 C, and then it was cooled to room temperature.Produce colorless crystals, filter, wash,After drying, a colorless crystalline product is obtained.The yield calculated based on Cd(NO3)2·4H2O was 54%. |