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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+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
Structure of 13081-18-0
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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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Search for reports by entering the product batch number.
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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.
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CAS No. : | 13081-18-0 |
Formula : | C5H5F3O3 |
M.W : | 170.09 |
SMILES Code : | O=C(OCC)C(C(F)(F)F)=O |
MDL No. : | MFCD00114935 |
InChI Key : | KJHQVUNUOIEYSV-UHFFFAOYSA-N |
Pubchem ID : | 2737239 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H225-H302-H315-H319 |
Precautionary Statements: | P305+P351+P338 |
Class: | 3 |
UN#: | 3272 |
Packing Group: | Ⅲ |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.6 |
Num. rotatable bonds | 4 |
Num. H-bond acceptors | 6.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 27.83 |
TPSA ? Topological Polar Surface Area: Calculated from |
43.37 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.39 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.48 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.94 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.46 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.27 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.31 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.56 |
Solubility | 4.65 mg/ml ; 0.0274 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.0 |
Solubility | 1.71 mg/ml ; 0.0101 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.19 |
Solubility | 11.0 mg/ml ; 0.0644 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) |
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 |
-6.29 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 |
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) |
1.56 |
* 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 |
---|---|---|
Example 98 A^-[10,ll-dichloro-4-oxo-3-(trifluoromethyl)-2,5,7-triazatricyclo[6.4.0.02'6]dodeca- l(12),6,8,10-tetraen-3-yl]-<strong>[455-37-8]3-fluorobenzamide</strong> (ABR 239440) To a stirred solution of <strong>[455-37-8]3-fluorobenzamide</strong> (500 mg, 3.59 mmol) in DMF (5 mL) was added pyridine (306 mu, 3.59 mmol) followed by ethyl 3,3,3-trifluoro-2-oxopropanoate (476 mu, 3.59 mmol) at room temperature under argon. The reaction mixture was stirred at room temperature for 1 h. Thionyl chloride (231 mu, 3.18 mmol) was added at 0C and the reaction mixture was then stirred at room temperature for 2.5 h. The reaction mixture was concentrated. The acyl intermediate that remained was dissolved in DMF (2 mL) under argon. 5,6-Dichloro-lH-l ,3- benzodiazol-2 -amine (545 mg, 2.70 mmol) and triethylamine (503 mu, 3.59 mmol) were added and the reaction mixture was stirred at room temperature for 16 h. The reaction mixture was diluted with water and extracted with EtOAc. The organic phase was washed with brine, dried ( a2S04), filtered and concentrated. The crude product was purified by silica chromatography, using 3% MeOH in DCM as eluent. Further purification was carried out by trituration in DCM/MeOH and then pentane to afford the title compound as an off-white solid (22 mg, 1%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With diphenyl hydrogen phosphate; (2S)-2-[[[[3,5-bis(trifluoromethyl)phenyl]amino]oxomethyl]amino]-N-(diphenylmethyl)-N,3,3-trimethylbutyramide; In hexane; at 20℃; for 41.5h;Molecular sieve; | Organic urea catalyst (2S) -2-[[[[[3,5-bis (trifluoromethyl) phenyl] amino] oxomethyl] amino] -N- (diphenylmethyl) -N, 3,3-trimethylbutyramide (45mg, 0.08mmol), <strong>[526-47-6]2,3-dimethyl-5-fluoroindole</strong> (65.1mg, 0.4mmol), diphenyl phosphate (10.2mg, 0.04mmol) and molecular sieve (201.5 mg) was dissolved in n-hexane (16 mL), and then ethyl trifluoropyruvate (106 muL, 0.8 mmol) was added. The reaction was performed at room temperature for 41.5 hours. The reaction equation is as follows:The reaction solution was filtered with silica gel, rinsed with ether, and concentrated. 126 mg of liquid product was obtained by silica gel column chromatography. The calculated yield was 96%. The measured er value was 92: 8. Crystallize and concentrate the mother liquor to obtain 93 mg of liquid product. The calculated yield is 71%. The er value is 99: 1. |
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