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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 694-82-6
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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.
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. : | 694-82-6 |
Formula : | C6H9FO |
M.W : | 116.13 |
SMILES Code : | FC1CCCCC1=O |
MDL No. : | MFCD01076476 |
InChI Key : | VQYOFTVCYSPHPG-UHFFFAOYSA-N |
Pubchem ID : | 11829404 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H227-H302-H314 |
Precautionary Statements: | P210-P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P370+P378-P403+P233-P501 |
Class: | 8 |
UN#: | 3265 |
Packing Group: | Ⅱ |
Num. heavy atoms | 8 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.83 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 29.09 |
TPSA ? Topological Polar Surface Area: Calculated from |
17.07 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.28 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.23 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.89 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.18 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.12 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.54 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.33 |
Solubility | 5.37 mg/ml ; 0.0462 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.19 |
Solubility | 7.57 mg/ml ; 0.0652 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.43 |
Solubility | 4.31 mg/ml ; 0.0372 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 |
-6.14 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) |
2.13 |
* 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 Selectfluor; In acetonitrile; at 80℃; for 24h;Inert atmosphere; | To a solution of cyclohexanone (275 g, 2.80 mol) in ACN (2.75 L), under nitrogen, was added l-chloromethyl-4-fluoro-l,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoroborate) (1.09 kg, 3.08 mol). The resulting solution was stirred for 24 hours at 80C. The reaction was concentrated in vacuo, and the residue was dissolved in dichloromethane (2.00 L) and the insoluble materials were filtered off. The filtrate was washed with saturated aqueous NaHC03, dried over Na2S04, and concentrated in vacuo to afford an oil that was used as is in the next step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With fluorine; In acetonitrile; | EXAMPLE 1 Through a stirred solution of 1-cyclohexenyl acetate (3.5 gm, 25 mmol) in dry acetonitrile (50 ml) was bubbled fluorine (50 mmol diluted to 10% v/v with nitrogen) over 110 mins. The reaction temperature was maintained at about 0 C. by cooling the reaction vessel externally. When the reaction was complete, the fluorine was switched off and the vessel was purged with nitrogen. The reaction mixture was then poured into water and thoroughly shaken before being extracted with dichloromethane. Most of the solvent was removed from the dried extracts under reduced pressure using a rotary evaporator. The residue was then distilled under reduced pressure using a short path distillation apparatus to give a main fraction (2.3 gm) which contained one major component (77% of total area of chromatogram) and several minor ones. A sample of the main component was isolated by preparative scale gas chromatography and identified as 2-fluorocyclohexanone (19 F NMR δ-188.7 ppm, d, JHF 48.7 Hz. 1 H NMR δ 4.96 ppm, dq, JHF 49 Hz, JHH 5.9 Hz, Multiplets at 2.6, 2.4, 2.1 and 1.7 ppm, M+ 116). Yield of 2-fluorocyclohexanone=61%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | With oxalyl dichloride; dimethyl sulfoxide; triethylamine; In dichloromethane; at -70 - 0℃; | General procedure: To a solution of oxalyl chloride (2.9 g, 23 mmol) in 40 ml of methylene chloride were added dropwise 3.6 ml (50 mmol) of DMSO in 10 ml of methylene chloride at -70 C. The trans-2-halogencycloalkanol (20 mmol) was added and the reaction mixture was stirred for 20 min. The temperature was then raised to -55 C and 16 ml of triethylamine was added. The reaction mixture was stirred for 20 min, warmed to 0 C, and poured into a 1 M hydrochloric acid solution. The water phase was separated and extracted with methylene chloride, the combined organic phases were washed with water, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was distilled under vacuum. rac-5a: yield 65%, bp 110 С (10 mmHg).22a 1H NMR (500 MHz, CDCl3): δ 1.40 (m, 1H, CH2), 1.60 (m, 2H, CH2), 1.90 (m, 1H, CH2), 2.10-2.31 (m, 2H, CH2), 2.45 (m, 2H, CH2), 5.21 (m, 1H, CHI). rac-5d: yield 45%, bp 70 С (10 mmHg).22b rac-6a: yield 65%, bp 100 С (10 mmHg).22c rac-5b, rac-5c, rac-6b;22c were prepared by known methods. |