Structure of 22531-06-2
*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 | 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'.
CAS No. : | 22531-06-2 |
Formula : | C12H14O |
M.W : | 174.24 |
SMILES Code : | O=C1CCCC2=C1C=C(CC)C=C2 |
MDL No. : | MFCD11518791 |
InChI Key : | BMHUHOFPKFAGAR-UHFFFAOYSA-N |
Pubchem ID : | 231508 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 13 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.42 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 1.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 54.07 |
TPSA ? Topological Polar Surface Area: Calculated from |
17.07 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.37 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.82 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.77 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.58 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.83 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.87 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.97 |
Solubility | 0.186 mg/ml ; 0.00107 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.84 |
Solubility | 0.254 mg/ml ; 0.00146 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.18 |
Solubility | 0.0114 mg/ml ; 0.0000656 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) |
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) |
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 |
-5.36 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) |
1.74 |
* 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 |
---|---|---|
84% | To a solution of carboxylic acid 41 (1.91 g, 9.93 mmol) and anhydrous DMF (7 drops) in anhydrous DCM (30 mL) cooled to 0 C was added oxalyl chloride (1.68 mL, 19.9 mmol) dropwise. The contents were stirred at 0 C for 1 hour, then at room temperature for 1.5 hours. The mixture was cooled to 0 C, and aluminium chloride (2.65 g, 19.9 mmol) was added. The reaction was returned to room temperature, stirred for 18 hours, and quenched at 0 C with 1N aqueous HC1 (7 mL). The reaction mixture was diluted with EtOAc (200 mL) and washed with brine (100 mL). The organic phase was dried over anhydrous Na2S04 and concentrated under reduced pressure. Purification by flash column chromatography (hexanes to 90: 10 hexanes/EtOAc) afforded 42 as a pale yellow oil (1.45 g, 84% yield). Rf = 0.40 (hexanes/EtOAc 90: 10 v/v). 1H NMR (400 MHz, CDCl3) delta 7.88 (s, 1H), 7.32 (d , J= 9.1 Hz, 1H), 7.17 (d, J= 7.8 Hz, 1H), 2.93 (t, J= 6.1 Hz, 2H), 2.71-2.62 (m, 4H), 2.12 (app quint, J= 6.4 Hz, 2H), 1.24 (t, J= 7.6 Hz, 3H). 13C NMR (101 MHz, CDCl3) delta 198.8, 142.9, 142.0, 133.4, 132.6, 128.9, 126.3, 39.4, 29.5, 28.6, 23.6, 15.7. MS (ESI+) calculated for [Ci2Hi50]+ [M+H]+, 175.1; found 175.1. | |
With PPA; | STAGE C 7-ETHYLTETRALONE STR53 25 g of polyphosphoric acid are poured into a 100-cm3 ground-necked round-bottomed flask. 2.5 g of 4-(4-ethylphenyl)butyric acid are added. The reaction mixture is stirred for 6 h at a temperature of 45 C. It is poured into ice. The resulting mixture is extracted with 3 volumes of ether. The organic phases are washed 3 times with 10% potassium carbonate solution, dried over magnesium sulfate and then evaporated to dryness. The oil obtained is purified by column chromatography. Infrared spectroscopic analysis: 3010 cm-1: nu aromatic CH 2980-2860 cm-1: nu alkyl CH 1680 cm-1: nu ketone CO 1605 cm-1: nu aromatic C=C |
A139765 [51015-29-3]
6-Methyl-3,4-dihydronaphthalen-1(2H)-one
Similarity: 1.00
A290189 [529-34-0]
3,4-Dihydronaphthalen-1(2H)-one
Similarity: 1.00
A330160 [22009-37-6]
7-Methyl-3,4-dihydronaphthalen-1(2H)-one
Similarity: 1.00
A652899 [13577-40-7]
1-(5,6,7,8-Tetrahydronaphthalen-1-yl)ethanone
Similarity: 1.00
A127576 [2142-76-9]
1-(2,6-Dimethylphenyl)ethanone
Similarity: 0.97
A139765 [51015-29-3]
6-Methyl-3,4-dihydronaphthalen-1(2H)-one
Similarity: 1.00
A290189 [529-34-0]
3,4-Dihydronaphthalen-1(2H)-one
Similarity: 1.00
A330160 [22009-37-6]
7-Methyl-3,4-dihydronaphthalen-1(2H)-one
Similarity: 1.00
A652899 [13577-40-7]
1-(5,6,7,8-Tetrahydronaphthalen-1-yl)ethanone
Similarity: 1.00
A127576 [2142-76-9]
1-(2,6-Dimethylphenyl)ethanone
Similarity: 0.97