Structure of 82101-34-6
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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.
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Batch number can be found on the product's label following the word 'Batch'.
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CAS No. : | 82101-34-6 |
Formula : | C16H13FO |
M.W : | 240.27 |
SMILES Code : | O=C1CCC(C2=CC=CC=C2F)C3=C1C=CC=C3 |
MDL No. : | MFCD22421610 |
InChI Key : | UQEMVIDJUWWBHF-UHFFFAOYSA-N |
Pubchem ID : | 12939175 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 18 |
Num. arom. heavy atoms | 12 |
Fraction Csp3 | 0.19 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 68.74 |
TPSA ? Topological Polar Surface Area: Calculated from |
17.07 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.59 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.58 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
4.35 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
3.76 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
4.59 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.78 |
Log S (ESOL):? ESOL: Topological method implemented from |
-4.01 |
Solubility | 0.0233 mg/ml ; 0.0000972 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (Ali)? Ali: Topological method implemented from |
-3.62 |
Solubility | 0.057 mg/ml ; 0.000237 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-5.97 |
Solubility | 0.000259 mg/ml ; 0.00000108 mol/l |
Class? Solubility class: Log S scale |
Moderately 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) |
Yes |
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) |
Yes |
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 |
-5.22 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 |
1.0 |
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<2.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.85 |
* 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 sodium hydroxide; hydroxylamine hydrochloride; In ethanol; water; | (c) 32 g of <strong>[82101-34-6]4-(2-fluorophenyl)-1-tetralone</strong> in 75 ml of ethanol are treated with a solution of 9.26 g of hydroxylamine hydrochloride in 10 ml of water and then with 17 g of powdered sodium hydroxide. The mixture is heated to boiling under reflux for 5 minutes, again cooled and then poured into a mixture of ice and dilute hydrochloric acid. The mixture is extracted with ether and the extract obtained is washed with water. After evaporation of the solvent, there is obtained <strong>[82101-34-6]4-(2-fluorophenyl)-1-tetralone</strong> oxime of melting point 120. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In PPA; | (b) 50 g of 4-(2-fluorophenyl)-4-phenylbutyric acid are dissolved in 250 g of polyphosphoric acid and heated to 125 for 40 minutes while stirring. After cooling to room temperature, the mixture is mixed with ice and extracted with chloroform. The chloroform extracts are washed neutral with sodium hydrogen carbonate solution and water and then evaporated. The crude product is chromatographed on 500 g of aluminium oxide (activity grade III). 4-(2-Fluorophenyl)-1-tetralone is obtained by elution with benzene. |