Structure of 2495-35-4
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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.
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Batch number can be found on the product's label following the word 'Batch'.
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Wuyang Huang ; Kiho Cho ; Martina Stenzel ; B. Gangadhara Prusty ;
Abstract: The interfacial adhesions between inorganic short glass fibres and organic PEEK matrix play a crucial role in the mechanical properties of short glass fiber reinforced PEEK (SGFR-PEEK) bio-composites, while the inherent chemical inertness of PEEK imposes great challenges on the fibre-matrix interfacial modifications. In this experimental investigation, the effects of monomer/polymer selection, chemical concentration, UV-modification time on the thermal, mechanical properties and surface wettability of SGFR-PEEK composites were experimentally studied for the first time. The photo-polymerisation effectively modified the chemical structure, surface wettability of SGFR-PEEK composites and caused significant improvements on the tensile modulus (up to 16.35%) and flexural modulus (up to 11.63%) of SGFR-PEEK composites without noticable decrement on thermal properties, manifesting great potential and advantages for the developments of high-performance bio-composites.
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Keywords: PEEK ; short S-Glass fibre ; UV-modification ; fibre-matrix interfacial adhesion ; mechanical properties ; surface wettability
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CAS No. : | 2495-35-4 |
Formula : | C10H10O2 |
M.W : | 162.19 |
SMILES Code : | C=CC(OCC1=CC=CC=C1)=O |
MDL No. : | MFCD00048147 |
InChI Key : | GCTPMLUUWLLESL-UHFFFAOYSA-N |
Pubchem ID : | 75617 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P273-P280-P302+P352-P304+P340-P305+P351+P338 |
Num. heavy atoms | 12 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.1 |
Num. rotatable bonds | 4 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 46.64 |
TPSA ? Topological Polar Surface Area: Calculated from |
26.3 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.29 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.55 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.76 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.2 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.37 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.23 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.56 |
Solubility | 0.449 mg/ml ; 0.00277 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.75 |
Solubility | 0.289 mg/ml ; 0.00178 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.93 |
Solubility | 0.192 mg/ml ; 0.00118 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) |
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) |
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 |
-5.48 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 |
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) |
1.43 |
* 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 |
---|---|---|
85.0%Chromat. | Aliquat 336; sodium iodide; In water; at 50℃; for 2.5h; | In Example 8, benzyl acrylate was prepared by dissolving <strong>[7446-81-3]sodium acrylate</strong> (10 mmoles = 0.95 g) in water (101.3 g). The reaction flask was immersed in the water bath at 50°C and magnetically stirred. Then, a mixture consisting of benzyl chloride (50 mmoles = 6.29 g), Aliquat 336 (2 mmoles = 0.85 g), and sodium iodide (2 mmoles = 0.30 g) was added to the water phase. The reaction mixture was stirred magnetically at 50°C. The reaction mixture after 150 minutes consisted of benzyl acrylate in a 85.0percent theoretical yield based on <strong>[7446-81-3]sodium acrylate</strong>. Analysis was done with an external standard of Durene (tetramethylbenzene) on a Gas Chromatograph. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | With edetate disodium; In tetrahydrofuran; for 0.5h; | A mixture of benzyl acrylate (60.4 g, 372 mmol) and glycolaldehyde diethyl acetal (10.16 g, 74.5 mmol) in dry THF (70 mL) was stirred vigorously and Triton B (1.7 mL, 5 molpercent) was added. The RM became dark brown gradually over about 0.5 minutes during which an exotherm was noted. The reaction mixture was concentrated in vacuo and purified directly over silica-gel (330 g, Companion) eluting from 0-100percent EtOAc/cyclohexane to give the title compound as acolourless oil.Yield 9.7 g (44percent)1H NMR (400 MHz, CDCI3) 57.34-7.29 (m, 5H), 5.13 (s, 2H), 4.58 (t, J = 5.2Hz, 1H), 3.80, (t, J = 6.4 Hz, 2H), 3.67 (m, 2H), 3.54 (m, 2H), 3.46 (d, J = 5.2 Hz, 2H), 2.64 (t, J = 6.4 Hz, 2H), 1.20 (t, J = 7 Hz, 6H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With pyridine; In water; at 20℃; for 22h;Heating / reflux; | Example 81(3S,4S)-N-[3,5-bis(trifluoromethyl)benzyl]-1-[3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)propanoyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide(step 1)A solution of <strong>[695-53-4]5,5-dimethyloxazolidine-2,4-dione</strong> (1.0 g) and benzyl acrylate (5.18 g) in a mixture of pyridine (38.8 mL) and water (7.8 mL) was refluxed under heating for 19 hr, and the mixture was stirred at room temperature for 3 days. The reaction mixture was poured into water, and the resultant product was extracted with ethyl acetate. The organic layer was washed with aqueous citric acid solution and water and dried, and the solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography (solvent gradient; 10% ethyl acetate/hexane) to give benzyl 3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)propanoate (2.84 g, 100%) as a colorless oil.1H-NMR (300 MHz, CDCl3):delta 1.51 (6H, s), 2.75 (2H, t, J=6.8 Hz), 3.85 (2H, d, J=6.8 Hz), 5.10 (2H, s), 7.31-7.39 (5H, m) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
4%; 90% | General procedure: TMSOTf (336 mg, 1.51 mmol) is added to a solution of the alcohol (0.755 mmol) in the respective nitrile (3 mL) and the mixture is stirred at rt for 65 h. H2O (25 mL) and brine (25 mL) are added, and the mixture is extracted with EtOAc (3 × 30 mL). The combined organic layers are dried (Na2SO4) and concentrated. The crude product is purified by flash column chromatography (silica gel). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water; N,N-dimethyl-formamide; | [0001208] To a mixture of 2,5,8,1 l,14,17,20,23,26,29,32-undecaoxatetratriacontan-34-amine (1 g) in N,N-dimethylformamide (4 mL) and water (3 mL) was added benzyl acrylate (0.377 g), dropwise. The reaction mixture was stirred overnight purified by reverse-phase HPLC on a Gilson system (CI 8 column), eluting with 20-70% acetonitrile in water containing 0.1% trifluoroacetic acid, to give the title compound. MS (ESI) m/e 678.4 (M+H)+. | |
In water; N,N-dimethyl-formamide; | To a mixture of <strong>[854601-60-8]2,5,8,11,14,17,20,23,26,29,32-undecaoxatetratriacontan-34-amine</strong> (1 g) in N,N-dimethylformamide (4 mL) and water (3 mL) was added benzyl acrylate (0.377 g), dropwise. The reaction mixture was stirred overnight purified by reverse-phase HPLC on a Gilson system (C18 column), eluting with 20-70% acetonitrile in water containing 0.1% trifluoroacetic acid, to give the title compound. MS (ESI) m/e 678.4 (M+H)+. | |
In water; N,N-dimethyl-formamide; | To a mixture of 2,5,S,II,I4,17,20,23,26,29,32-undecaoxatetratriacontan-34-amine (1 g) inN,N-dimethylformamide (4 mL) and water (3 mL) was added benzyl acrylate (0.377 g), dropwise.20 The reaction mixture was stirred overnight purified by reverse-phase HPLC on a Gilson system (CIS2530column), eluting with 20-70% acetonitrile in water containing O.I% trifluoroacetic acid, to give thetitle compound. MS (ESI) m/e 67S.4 (M+Ht |
In water; N,N-dimethyl-formamide; | To a mixture of <strong>[854601-60-8]2,5,8,11,14,17,20,23,26,29,32-undecaoxatetratriacontan-34-amine</strong> (1 g) in N,N-dimethylformamide (4 mL) and water (3 mL) was added benzyl acrylate (0.377 g), dropwise. The reaction mixture was stirred overnight purified by reverse-phase HPLC on a Gilson system (C18 column), eluting with 20-70% acetonitrile in water containing 0.1% trifluoroacetic acid, to give the title compound. MS (ESI) m/e 678.4 (M+H)+. |
A239944 [2694-54-4]
Triallyl benzene-1,2,4-tricarboxylate
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