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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 21635-88-1
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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.
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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.
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'.
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CAS No. : | 21635-88-1 |
Formula : | C3H7NO |
M.W : | 73.09 |
SMILES Code : | NC1COC1 |
MDL No. : | MFCD08544363 |
InChI Key : | OJEOJUQOECNDND-UHFFFAOYSA-N |
Pubchem ID : | 9833923 |
GHS Pictogram: |
![]() ![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H226-H301-H318 |
Precautionary Statements: | P210-P280-P301+P310+P330-P305+P351+P338+P310 |
Class: | 3(6.1) |
UN#: | 1992 |
Packing Group: | Ⅲ |
Num. heavy atoms | 5 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 1.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 18.21 |
TPSA ? Topological Polar Surface Area: Calculated from |
35.25 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.03 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
-1.02 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
-0.66 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-1.03 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.4 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
-0.25 |
Log S (ESOL):? ESOL: Topological method implemented from |
0.35 |
Solubility | 163.0 mg/ml ; 2.24 mol/l |
Class? Solubility class: Log S scale |
Highly soluble |
Log S (Ali)? Ali: Topological method implemented from |
0.77 |
Solubility | 427.0 mg/ml ; 5.85 mol/l |
Class? Solubility class: Log S scale |
Highly soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
0.28 |
Solubility | 138.0 mg/ml ; 1.89 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 |
-7.47 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 |
0.0 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) |
1.0 |
* 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 |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; for 3h;Reflux; | Compound 8-d was prepared in the same manner as compound 7-d using 3-aminooxetane as starting material. | |
With N-ethyl-N,N-diisopropylamine; In ethanol; for 16h;Sealed tube; Heating; | A solution of 3-aminooxetane 28b (2.0 g, 27.4 mmol, Aldrich), <strong>[31872-62-5]4-methoxy-3-nitropyridine</strong> 28a (8.43 g, 54.7 mmol, Combi-Blocks) and diisopropylethylamine (7.14 mL, 41 .0 mmol) in EtOH (50 mL) is heated in a sealed tube for 16 h. The mixture is cooled to RT and concentrated under reduced pressure to half of the volume, and then cooled to 0°C. The resulting precipitate is filtered and triturated with hexane to afford compound 28c. | |
With N-ethyl-N,N-diisopropylamine; In ethanol; for 16h;Sealed tube; | A solution of oxetan-3-amine (2.0 g, 27.4 mmol, Aldrich), <strong>[31872-62-5]4-methoxy-3-nitropyridine</strong> (8.43 g, 54.7 mmol, Combi-Blocks) and diisopropylethylamine (7.14 mL, 41.0 mmol) in EtOH (50 mL) is heated in a sealed tube for 16 hours. The mixture is cooled to RT and concentrated under reduced pressure to half of the volume, and then cooled to 000. The residue is filtered and triturated with Hex to afford 2a. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In 1-methyl-pyrrolidin-2-one; at 100℃; | Step 2: A mixture of compound 7-2 (1.73 g, 10 mmol), oxetan-3 -amine (0.88 g, 12 mmol) and TEA (4.04 g, 40 mmol) in NMP (20 mL) was stirred overnight at 100°C. The mixture was concentrated to give the residue. The residue was purified by silica-gel column chromatography (eluting with PE/EA = 10/1) to yield the desired product 7-3 as yellow solid. LC-MS: m/z = 210.1 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3 mg | With sodium carbonate; In acetonitrile; at 100℃; for 1h;Microwave irradiation; | To the reaction flask was added 4-chloromethyl-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)phenyl]benzamide (60 mg), Na2CO3 (250mg), acetonitrile (10ml) and 3-aminooxetane(50 mg). The reaction was heated in a microwave at 100C for 1 hour, and the product was subjected to preparative HPLC to give Compound 5 (3 mg). |
A330216 [626220-76-6]
(R)-1-Methoxypropan-2-amine hydrochloride
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