Structure of 1450-72-2
*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 |
DE Stock US Stock |
Asia 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) ]} | {[ item.p_spot_brand_remark ]} 1-2 weeks {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.p_spot_brand_remark ]} 1-2 weeks {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock Inquiry - | Login - + |
Please Login or Create an Account to: See VIP prices and availability
Asia Stock: Ship in 3-5 business days
EU Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
{[ item.p_spot_brand_remark ]}
1-2weeks
Inquiry
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) ]}
{[ item.p_spot_brand_remark ]}
1-2weeks
Inquiry
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
Asia Stock: Ship in 3-5 business days
EU Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
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'.
Han, Guanqun ;
Abstract: Mankind's sustainable development not only requires the capture and conversion of renewable energies but also necessitates the production of chemical goods from renewable carbon sources. Biomass is the only accessible and renewable carbon source. One major class of biomass is degradative small molecules, among which 5-hydroxymethylfurfural (HMF) is considered as a platform chemical and it can serve as a starting material to produce various upgrading compounds, eg, the oxidation products, 2, 5-furan dicarboxylic acid (FDCA), and 2, 5-diformylfuran (DFF), can act as biopolymer precursors. In this dissertation, we successfully demonstrated that ultrathin Ni/CdS nanosheets can be efficient photocatalyst to produce value-added bioproducts (eg, furoic acid, DFF, and FDCA) from biomass-derived molecules. Even more desirable is that the oxidative biomass upgrading can be integrated with H2 production.
Show More >
| CAS No. : | 1450-72-2 |
| Formula : | C9H10O2 |
| M.W : | 150.17 |
| SMILES Code : | CC(=O)C1=C(O)C=CC(C)=C1 |
| MDL No. : | MFCD00002380 |
| InChI Key : | YNPDFBFVMJNGKZ-UHFFFAOYSA-N |
| Pubchem ID : | 15068 |
| GHS Pictogram: |
|
| Signal Word: | Warning |
| Hazard Statements: | H315-H319-H335 |
| Precautionary Statements: | P261-P305+P351+P338 |
| Num. heavy atoms | 11 |
| Num. arom. heavy atoms | 6 |
| Fraction Csp3 | 0.22 |
| Num. rotatable bonds | 1 |
| Num. H-bond acceptors | 2.0 |
| Num. H-bond donors | 1.0 |
| Molar Refractivity | 43.63 |
| TPSA ? Topological Polar Surface Area: Calculated from |
37.3 Ų |
| Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.96 |
| Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.28 |
| Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.9 |
| Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.44 |
| Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.14 |
| Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.94 |
| Log S (ESOL):? ESOL: Topological method implemented from |
-2.55 |
| Solubility | 0.428 mg/ml ; 0.00285 mol/l |
| Class? Solubility class: Log S scale |
Soluble |
| Log S (Ali)? Ali: Topological method implemented from |
-2.7 |
| Solubility | 0.299 mg/ml ; 0.00199 mol/l |
| Class? Solubility class: Log S scale |
Soluble |
| Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.53 |
| Solubility | 0.446 mg/ml ; 0.00297 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 |
-5.6 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<1.0 |
| Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.0 |
* 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 tetrabutylammomium bromide; sodium hydroxide; In ethanol; water; at 40 - 75℃; for 5h; | A 150-mL round bottom flask was charged with compound 6 (35.3 mmol, 5.3 g), sodium hydroxide (36.0 mmol, 1.4 g), and dimethyl sulfate (47.1 mmol, 5.2 g) in aqueous ethanol (15 mL), and tetrabutylammonium bromide (3.5 mmol, 1.1 g) was then added as catalyst. The mixture was stirred first at 40C for 30 min and then at 75C for 4.5 h and extracted with ethyl acetate, and the extract was washed with 15 ml of 5% aqueous NaOH and 50 mL of water three times in succession. The organic layer was dried with anhydrous magnesium sulfate and filtered, and the solvent was removed under reduced pressure to leave 4.55 g(78.5%) of crude compound 7. 1H NMR spectrum (CDCl3), delta, ppm: 2.31 s (3H, CH3), 2.63 s (3H, CH3), 3.89 s (3H, OCH3), 6.87 d (1H, Harom, J = 8.2 Hz), 7.27 d.d (1H, Harom, J = 2.0, 8.2 Hz), 7,54 d (1H, Harom, J = 2.0 Hz). | |
| With sodium hydroxide; In water; at 90℃; for 4.5h; | The 26.48g crude product was transferred to 250mL round bottom flask,Add a small amount of tetrabutylammonium bromide or triethyl benzyl ammonium chloride,7g sodium hydroxide,15mL of water and 20mL of dimethyl sulfate,Heated to 90 reaction 4.5h,Add benzene. Obtained 5-methyl-2-methoxyacetophenone (4) crude product 28.0g,Yield 96.9% ,can be directly used for the next step reaction |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 18h; | Methyl iodide (5.02 mL, 80 mmol) was added to a stirred mixture of hydroxyacetophenone 29 (10.0 g, 67mmol) and anhydrous potassium carbonate (9.19 g, 67 mmol) in dry DMF (120 mL), and the mixture was stirred for 18 h at room temperature. The solvent was removed under vacuum, water was added, and the mixture was extracted with diethyl ether. The extracts were washed well with water to remove traces of DMF, dried and evaporated to give the product which was used without further purification; 1H NMR delta7.53 (d, J = 1.8 Hz, 1H, H-6), 7.24 (dd, J = 6.3 1.8 Hz, 1H, H-4), 6.85 (d, J = 6.3 Hz, 1H, H-3), 3.86 (s,3H, OMe), 2.60 (s, 3H, COMe), 2.28 (s, 3H, ArMe). | |
| With potassium carbonate; In N,N-dimethyl-formamide; | A solution of 1 -(2-hydroxy-5-methylphenyl)ethanone (1 g, 6.66 mmol), iodomethane (0.829 mL, 13.32 mmol) and K2C03 (1 .380 g, 9.99 mmol) was stirred in N,N-Dimethylformamide (8 mL) at rt overnight. Cold water (40 mL) was added and the aqueous layer was extracted with DCM (2x50 mL). The combined organic layers were dried over Na2S04, filtered and concentrated in vacuo. The residue was purified by silica gel chromatography (petroleum ether/EtOAc = 40/1 ) to give 1 -(2-methoxy-5-methylphenyl)ethanone (1 .18 g, 7.04 mmol, 106 % yield) as a colorless oil. m/z: [M + H]+ Calcd for C10H13O2 165.2; Found 165.1 |

A445866 [699-91-2]
2'-Hydroxy-3'-methylacetophenone
Similarity: 0.95

A188972 [43113-93-5]
1-(3-Hydroxy-5-methylphenyl)ethanone
Similarity: 0.95

A128794 [1201-38-3]
1-(2,5-Dimethoxyphenyl)ethanone
Similarity: 0.93

A445866 [699-91-2]
2'-Hydroxy-3'-methylacetophenone
Similarity: 0.95

A188972 [43113-93-5]
1-(3-Hydroxy-5-methylphenyl)ethanone
Similarity: 0.95

A128794 [1201-38-3]
1-(2,5-Dimethoxyphenyl)ethanone
Similarity: 0.93