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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 3332-29-4
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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
*For Research Use Only !
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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. : | 3332-29-4 |
Formula : | C2H8ClNO |
M.W : | 97.54 |
SMILES Code : | NOCC.[H]Cl |
MDL No. : | MFCD00012956 |
InChI Key : | NUXCOKIYARRTDC-UHFFFAOYSA-N |
Pubchem ID : | 76850 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H315-H319-H228 |
Precautionary Statements: | P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
Class: | 4.1 |
UN#: | 1325 |
Packing Group: | Ⅱ |
Num. heavy atoms | 5 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 1.0 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 22.49 |
TPSA ? Topological Polar Surface Area: Calculated from |
35.25 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.0 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.5 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.7 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.18 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
-0.73 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.13 |
Log S (ESOL):? ESOL: Topological method implemented from |
-0.69 |
Solubility | 19.7 mg/ml ; 0.202 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-0.81 |
Solubility | 15.1 mg/ml ; 0.155 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
0.12 |
Solubility | 128.0 mg/ml ; 1.31 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 |
-6.54 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 |
2.0 |
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) |
1.71 |
* 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 |
---|---|---|
Similarly, 1-ethoxy-3-(4,5,6,7-tetrahydrobenzo[b]-thien-4-yl)urea and 1-butoxy-3-(4,5,6,7-tetrahydrobenzo[b]-thien-4-yl)urea are prepared by using ethoxyamine hydrochloride and n-<strong>[4490-82-8]butoxyamine hydrochloride</strong>, respectively, in place of methoxyamine hydrochloride. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | General procedure: To a stirred solution of compound 7 (5.0 g, 19.9 mmol) in DMF (30 mL) was added EDC (3.9 mL, 21.9 mmol), HOBt (3.35 g, 21.9 mmol). After stirring at rt for 30 min, methoxyamine hydrochloride (1.83 g, 21.9 mmol) was added. The resulting mixture was stirred for another 10 min, and cooled to 0 C. DIPEA (8.09 mL, 46.4 mmol) was added slowly to maintain the internal reaction temperature below 25 C. After finishing the addition, the reaction mixture was allowed to warm to rt and stirred at rt overnight. The resulting mixture was poured into water and extracted with EtOAc. The combined organic layer was washed with cold 0.5 N HCl and water. The organic layer was then extracted with cold 0.5 N NaOH, and the combined basic aqueous extract was adjusted pH to 8 by a slow addition of cold 0.5 N HCl. The resulting precipitate was collected by filtration, and washed with cold water. The crude product was recrystallized in EtOH to afford 8a (5.17 g, 98 %) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.0 g | With mercaptoacetic acid; triethylamine; In ethanol; at 90℃; for 24h; | Step 1: Tert-butyl N-[(4-cyanophenyl)methyljcarbamate (2.00 g; 8.61 mmol) wassuspended in ethanol (14.00 ml). Triethylamine (4.20 ml; 30.14 mmol) and a 30% W/Wsolution of O-ethylhydroxylamine hydrochloride (1.68 g; 17.22 mmol) were added to the mix, followed by the addition of thioglycolic acid (0.60 ml; 8.61 mmol). The resulting mixture was stirred for 24 h at 90 C. The solvent was removed under vacuum and the residue was partitioned in EtOAc/water. The organic layer was isolated and the aqueous phaseextracted 2 times; the combined organics were washed with brine, filtered and concentrated. The crude was purified by flash chromatography (Heptane/EtOAc = 3:1) to give tert-butyl N({4- [N?-ethoxy-carbamimidoyl jphenyl } methyl)carbamate (1.0 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With sodium acetate; In water; at 80℃; for 2h; | Heat the aqueous solution (5 ml) of ethoxyamino hydrochloride (244 mg, 2.5 mmol), 5-hydroxy-pyridine-2-aldehyde (308 mg, 2.5 mmol), sodium acetate (410 mg, 5.0 mmol) to 80° C. to agitate 2 hours. After TLC indicates the raw materials disappear, extract the reaction mixture with ethyl acetate (10 ml×3). Mix the organic phases and dry with anhydrous Na2SO4 before filter and concentrate to obtain the title compound (white solid, 410 mg, yield of 99percent) that is directly used without necessity to purify further. |
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