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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 870-50-8
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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.
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. : | 870-50-8 |
Formula : | C10H18N2O4 |
M.W : | 230.26 |
SMILES Code : | O=C(/N=N/C(OC(C)(C)C)=O)OC(C)(C)C |
MDL No. : | MFCD00015001 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H228-H315-H319-H335 |
Precautionary Statements: | P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P370+P378-P403+P233-P501 |
Class: | 4.1 |
UN#: | 1325 |
Packing Group: | Ⅲ |
Num. heavy atoms | 16 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.8 |
Num. rotatable bonds | 6 |
Num. H-bond acceptors | 6.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 58.46 |
TPSA ? Topological Polar Surface Area: Calculated from |
77.32 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
3.55 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.92 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
3.31 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.25 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.69 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.74 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.71 |
Solubility | 0.448 mg/ml ; 0.00194 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-4.21 |
Solubility | 0.0144 mg/ml ; 0.0000624 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.78 |
Solubility | 3.8 mg/ml ; 0.0165 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 |
-5.63 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 |
1.0 alert |
Brenk? Structural Alert: implemented from |
2.0 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) |
3.05 |
* 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 |
---|---|---|
65% | With hydrogenchloride; In tetrahydrofuran; MeOH-NH3; diethyl ether; | Step 2 1-(Pyridin-2-yl)piperazin-2-one A stirred suspension of 2-(2-hydroxyethylamino)-N-pyridin-2-yl-acetamide (0.17 g, 0.87 mmol) under an inert atmosphere in THF (3 mL) was cooled to 0-5 C. Tributyl phosphine (0.32 mL, 1.15 mmol) was added followed by a solution of di-tert-butylazodicarboxylate (0.29 g, 1.23 mmol) in THF (3 mL) dropwise over 15 min. After a further 15 min. the mixture was warmed to 40 C. and a hydrogen chloride solution in diethylether (1M, 1.8 mL) added to produce a precipitate. The mixture was cooled to 0-5 C. and the solids filtered off to give a hydroscopic product. This was dissolved in MeOH-NH3 and chromatographed on silica gel, eluding with DCM:MeOH (100:0 to 90:10), to afford the title compound (100 mg, 65%) as a colourless solid. 1H NMR (360 MHz, d6-DMSO) delta 2.85 (1H, br s), 3.01 (2H, t, J=5.5 Hz), 3.44 (2H, s), 3.82 (2H, t, J=5.5 Hz), 7.17-7.22 (1H, m), 7.75-7.86 (2H, m), 8.41-8.45 (1H, m). MS (ES+) 178 (M+1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.25 g (89%) | With triphenylphosphine; In tetrahydrofuran; | Example 24 1-[2-{N-Ethyl-N-(4-(1-piperidinomethyl)benzyl)amino}ethyl]-3-(3,5-dichlorobenzyl)-2-imidazolidinylidenepropanedinitrile (Compound 24) Compound (X) (0.20 g) obtained in Reference Example 10, 0.35 ml of <strong>[60211-57-6]3,5-dichlorobenzyl alcohol</strong>, 0.53 g of triphenylphosphine, and 0.46 g of di-tert-butyl azodicarboxylate were allowed to react in 10 ml of tetrahydrofuran as described in Example 23 to give 0.25 g (89%) of Compound 24 as a pale yellow oily substance. 1H NMR (270 MHz, CDCl3) delta: 7.35-7.19 (5H, m), 7.17 (2H, d), 4.68 (2H, s), 3.61 (2H, t), 3.56-3.48 (4H, m), 3.45 (2H, s), 3.33-3.26 (2H, m), 2.74 (2H, t), 2.61 (2H, q), 2.37 (4H, m), 1.56 (4H, m), 1.43 (2H, m), 1.13 (3H, t). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.35 g (51%) | With triphenylphosphine; In tetrahydrofuran; | Example 30 1-[2-{N-Ethyl-N-(4-(1-propylaminomethyl)benzoyl)amino}ethyl]-3-(3,5-dichlorobenzyl)-2-imidazolidinylidenepropanedinitrile (Compound 30) Compound (XII) (0.44 g) obtained in Reference Example 12, 0.61 g of <strong>[60211-57-6]3,5-dichlorobenzyl alcohol</strong>, 0.91 g of triphenylphosphine, and 0.80 g of di-tert-butyl azodicarboxylate were allowed to react in 100 ml of tetrahydrofuran as described in Example 23 to give 0.35 g (51%) of Compound 30 as a pale yellow oily substance. 1H NMR (270 MHz, CDCl3) delta: 7.42-7.31 (5H, m), 7.16 (2H, d), 4.74 (2H, s), 3.92-3.79 (8H, m), 3.56-3.43 (4H, m), 2.61 (2H, t), 1.55 (2H, qt), 1.15 (3H, t), 0.93 (3H, t). |
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