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| Type | HazMat fee for 500 gram (Estimated) |
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| Limited Quantity | USD 15-60 |
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| Inaccessible (Haz class 6.1), International | USD 150+ |
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Structure of Cyclobutanol
CAS No.: 2919-23-5
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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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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'.
Search for reports by entering the product batch number.
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| CAS No. : | 2919-23-5 |
| Formula : | C4H8O |
| M.W : | 72.11 |
| SMILES Code : | OC1CCC1 |
| MDL No. : | MFCD00001318 |
| InChI Key : | KTHXBEHDVMTNOH-UHFFFAOYSA-N |
| Pubchem ID : | 76218 |
| GHS Pictogram: |
|
| Signal Word: | Danger |
| Hazard Statements: | H225 |
| Precautionary Statements: | P210 |
| Class: | 3 |
| UN#: | 1987 |
| Packing Group: | Ⅱ |
| Num. heavy atoms | 5 |
| Num. arom. heavy atoms | 0 |
| Fraction Csp3 | 1.0 |
| Num. rotatable bonds | 0 |
| Num. H-bond acceptors | 1.0 |
| Num. H-bond donors | 1.0 |
| Molar Refractivity | 20.39 |
| TPSA ? Topological Polar Surface Area: Calculated from |
20.23 Ų |
| Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.37 |
| Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.45 |
| Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.53 |
| Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.35 |
| Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.09 |
| Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.76 |
| Log S (ESOL):? ESOL: Topological method implemented from |
-0.57 |
| Solubility | 19.4 mg/ml ; 0.269 mol/l |
| Class? Solubility class: Log S scale |
Very soluble |
| Log S (Ali)? Ali: Topological method implemented from |
-0.44 |
| Solubility | 26.0 mg/ml ; 0.361 mol/l |
| Class? Solubility class: Log S scale |
Very soluble |
| Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-0.04 |
| Solubility | 65.2 mg/ml ; 0.904 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 |
-6.42 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 |
3.0 |
| 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) |
1.05 |
* 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 |
|---|---|---|
| 92% | (a) 4-Cyano-3-fluoro-5-cyclobutyloxyanisole The subtitle compound was prepared from 4-cyano-3,5-difluoroanisole and cyclobutanol following the procedure described in Example 14(a). The crude product was purified on silica gel eluding with dichloromethane:hexane (60:40 v/v) to give the subtitle compound as a white solid (92%). Rf 0.26 (dichloromethane:hexane 1:2, v/v). MS m/z 239 (MNH4)+. |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| With sodium hydride; In acetonitrile; mineral oil; at 35℃;Inert atmosphere; | Example 42 Preparation of l-cyclobutoxy-2-methoxy-4-nitrobenzene [0287] In a 50 mL round bottom flask, cyclobutanol (0.42 g, 5.84 mmoles), sodium hydride (60percent) (0.47 g, 11.69 mmoles), l-fluoro-2-methoxy-4-nitrobenzene (1.00 g, 5.84 mmoles) was combined in acetonitrile (9 mL) and stirred under nitrogen overnight at 35°C. The mixture was quenched with water (30 mL) and extracted with ethyl acetate (30 mL x 3), dried over anhydrous sodium carbonate, filtered and the filtrate was concentrated. The residue was purified on a 40 g silica column and eluted off using a gradient of 0-40percent ethyl acetate / hexane. The desired fractions were concentrated to dryness under reduced pressure to provide title compound. |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| To a stirred solution of Nal-I (3.42 g, 85 mmol) in DMF (50 mL) was added dropwise cyclohutanol (6.16 g, 85 mrnoi), and the solution was stirred at 20 C for about 5 minutes. Then <strong>[2106-50-5]2-chloro-4-fluoro-1-nitrobenzene</strong> (10.OOg, 57.0mmoi) was added to the reaction, and the reaction was stirred for 18 h at room temperature.Saturated NH1C1 aqueous solution (100 inL) and EtOAc (100 mL) were added to the reaction.The organic layer was separated and washed with saturated NH4CI aqueous solution (100mLx4), dried over sodium sulfate and concentrated to give the title compound. |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 97% | With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; for 21h;Inert atmosphere; | [CAS Reg. No. 1822782-90-0] DIAD (1.22 mL, 6.20 mmol) was added to a mixture of <strong>[7651-82-3]isoquinolin-6-ol</strong> (600 mg, 4.13 mmol), cyclobutanol (0.324 mL, 4.13 mmol) and PPh3 (1.63 g, 6.20 mmol) in anhyd THF (5 mL) at r.t. for 16 h. Additional PPh3 (1.63 g, 6.20 mmol) and DIAD (1.22 mL, 6.20 mmol) were added and the suspension was stirred at r.t. for a further 5 h. The mixture was loaded onto an SCX column; the column was first eluted with MeOH to remove by-products, then with 7 N ammonia in MeOH. Fractions containing the desired product were evaporated onto silica gel. The crude product was purified by flash silica gel chromatography (eluent: gradient 0 to 10percent MeOH in CH2Cl2). Fractions containing the desired product were combined and evaporated to dryness to afford the title compound 29 (800 mg, 97percent) as a yellow oil. MS (ES+): m/z = 200 [M + H]+. |