Structure of 2,5-Diformylfuran
CAS No.: 823-82-5
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
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 !
Change View
Size | Price | VIP Price | US Stock |
Global Stock |
In Stock | ||
{[ item.pr_size ]} |
Inquiry
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.discount_usd) ]} {[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} |
Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]} | Inquiry {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock 1-2 weeks - Inquiry - | Login | - + | Inquiry |
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
1-2weeks
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price, item.pr_usd) ]}
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
In Stock
- +
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
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'.
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'.
Porous dendritic BiSn electrocatalysts for hydrogenation of 5-hydroxymethylfurfural
Piao, Guangxia ; Yoon, Sun Hee ; Cha, Hyun Gil ; Han, Dong Suk ; Park, Hyunwoong ;
Abstract: The electrocatalytic hydrogenation of 5-hydroxymethylfurfural (HMF) to 2,5-bis(hydroxymethyl)furan (BHMF) is an alternative to conventional heterogeneous catalysis with H2 at high temperatures and pressures. Although Ag is the most representative electrocatalyst, it works only under limited conditions. This study synthesizes highly porous dendritic Bi, Sn, and BiSn electrocatalysts using an in situ generated hydrogen bubble template. Density functional theory computations on the adsorption energy and elementary hydrogenation reaction steps of HMF predict the superiority of Bi to Sn and the intermediate behavior of BiSn between Bi and Sn. The dendritic BiSn catalyst generates a current density of ∼144 mA cm−2 at a faradaic efficiency (FE) of ∼100% for BHMF production at pH ∼ 7 (corresponding to the BHMF production rate of ∼2.7 mmol h−1 cm−2) in prolonged electrolysis. Considering the material cost (
Show More >
Purchased from AmBeed: 13529-17-4 ; 823-82-5 ; 3238-40-2 ; 67-47-0 ; 6338-41-6 ; 1883-75-6
Show More >
CAS No. : | 823-82-5 |
Formula : | C6H4O3 |
M.W : | 124.09 |
SMILES Code : | O=CC1=CC=C(C=O)O1 |
MDL No. : | MFCD00671517 |
InChI Key : | PXJJKVNIMAZHCB-UHFFFAOYSA-N |
Pubchem ID : | 69980 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 9 |
Num. arom. heavy atoms | 5 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 29.48 |
TPSA ? Topological Polar Surface Area: Calculated from |
47.28 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.56 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.58 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.9 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-1.15 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.55 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.49 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.25 |
Solubility | 6.92 mg/ml ; 0.0557 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.15 |
Solubility | 8.87 mg/ml ; 0.0715 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.46 |
Solubility | 4.26 mg/ml ; 0.0344 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 |
-6.65 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) |
2.08 |
* 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 |
---|---|---|
9%; 60%; 7% | With iron(II) phthalocyanine; In aq. phosphate buffer; at 37 - 80℃; for 16.0833h;pH 7; | HMF (100 mM) was added to KPi buffer (500 mM pH 7.0). GOase M35 (103p1 of3.3mg/mL), PaoABC (ipI of 28.9mg/mL) and a metal complex (see Table 4) were added at 37 00 and the pH was continuously adjusted with NaHCO3 for a period of 16 hours. The reaction was heated to 80 00 for 5 minutes and left to cool. The solution containing denatured protein was centrifuged and the supernatant removed and analysed by RP20 HPLC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With oxygen; In water; at 90℃; under 6000.6 Torr; for 24h;Autoclave;Catalytic behavior; | General procedure: As a general procedure, the oxidation of HMF was performed under a vigorous stirring in a stainless steel autoclave in the presence of molecular O2 (8 bars), 1 mmole of substrate (HMF), 10 mLsolvent, 0.05 g of catalyst and a temperature of 90C for 24 h. All the changes of reaction parameters: temperature, pressure, solvent, amount of the catalysts or reaction time were notified inthe text. After ending the HMF oxidation and filtering off the catalyst, the mother liquor was diluted 5 times and the products were analyzed by high performance liquid chromatography (HPLC), ona Thermo Scientific Accela 600 device equipped with a UV-vis detector and a Rezex-ROA H+column. 5-Hydroxymethyl furfural(HMF), diformyl furan (DFF), 5-hydroxymethyl-2-furancarboxylicacid (HMFCA), 5-formyl-2-furancarboxylic acid (FFCA) and 2,5-furandicarboxylic acid (FDCA) from Sigma-Aldrich were used as standards. The maximum of absorption for FDCA and HMFCA corresponded to = 260 nm while for HMF, FFCA and DFF to = 285 nm. The mobile phase consisted of 0.05 N H2SO4, at a flow rate of 0.5 mL/min, and the analysis was carried out at 40C, using a two channels detection (260 nm and 285 nm) and an injection volume of 3 L. A carbon mass balance of 98-99% was obtained for all the performed reactions. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dihydrogen peroxide; In water; at 25℃; under 760.051 Torr; for 24h;Green chemistry; | The catalytic activity performance of the metal Salen complexessupported on SBA-15 (Co/SBA-15, Fe/SBA-15 and Cu Salen/SBA-15) inthe oxidation of HMF were evaluated. The HMF oxidation reaction wascarried out in an aqueous system at neutral pH (the pH was not adjusted)using H2O2 as oxidant agent. The reaction was performed undermild conditions (aqueous media, neutral pH, atmospheric temperatureand pressure). The system consisted of a 125 mL round-bottom flaskwith a refrigerant column to avoid the HMF volatilization. All testswere performed with an initial substrate HMF 0.4 mM [8], 50 mL reactionvolume, H2O2 30 w/Vpercent (100 muL) as oxidant agent and using0.05 g of catalyst. Aliquots of 500 muL were taken during 24 h, fromwhich 75 muL were injected in the chromatograph for their analysis. Thesamples were taken in short periods of time at the early minutes of thereaction, and in a longer period as the reaction advanced in order tohave enough information for the kinetic study. The reaction mixturewas stirred at a constant 500 rpm. Tests were done at low temperatures25, 30 and 40 °C to know how the temperature affects the reaction.Although the catalyst can be used at higher moderate temperatures,40 °C level was selected as the maximum temperature to avoid H2O2degradation. Temperature levels were recorded with thermocouplespreviously connected to a temperature monitoring program using theLabview System Design Software. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
10 mg | [0090] To a stuffed solution of 53 mg (0.427 mmol) of furan-2,5-dicarbaldehyde and 111 mg (0.90 1 mmol) of <strong>[13134-38-8]3,6-dimethylpyrazin-2-amine</strong> in 5 mL of DCE was added 100 tL of acetic acid and approximately 500 mg of anhydrous Na2504. After 30 mm at rt under argon, the mixture was treated with 386 mg (1.82 mmol) of sodium triacetoxyborohydride, then was stirred further for 48 h. The mixture was treated with water (-- 3 mL), excess satd. aq. NaHCO3, and EtOAc, and was stuffed an additional 1 h at rt. The mixture was extracted with EtOAc (3 x). The combined organic layers were washed with brine, dried over Na2504, and concentrated in vacuo. Purification by preparative TLC (90% EtOAc/hexanes) provided 10 mg of the title compound. MS (ESj: [M + H] 339.3; [M+Na] 361.4; MS (ES): EM-H] 337.4. ?H NMR: (500 MHz, CDC13) oe 7.62 (2H, s), 6.2 (2H, s), 4.63 (4H, d, J= 5 Hz), 4.55 (2H, br s), 2.35 (6H, s), 2.31 (6H,s). Also obtained was (5- (((3 ,6-dimethylpyrazin-2-yl)amino)methyl)furan-2-yl)methanol as a side product (See Example 8). |
A238699 [5555-90-8]
3-(5-Methylfuran-2-yl)acrylaldehyde
Similarity: 0.79
A141726 [13529-17-4]
5-Formylfuran-2-carboxylic acid
Similarity: 0.78
A195451 [39511-08-5]
(E)-3-(Furan-2-yl)acrylaldehyde
Similarity: 0.76
A238699 [5555-90-8]
3-(5-Methylfuran-2-yl)acrylaldehyde
Similarity: 0.79
A103878 [1193-79-9]
1-(5-Methylfuran-2-yl)ethanone
Similarity: 0.78
A126649 [1917-15-3]
5-Methylfuran-2-carboxylic acid
Similarity: 0.78
A141726 [13529-17-4]
5-Formylfuran-2-carboxylic acid
Similarity: 0.78
A295645 [6338-41-6]
5-Hydroxymethyl-2-furancarboxylic acid
Similarity: 0.78