Structure of 1-Bromodocosane
CAS No.: 6938-66-5
*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! Not for Human Use. We Do Not Sell to Patients.
Change View
| Size | Price | VIP Price |
DE Stock US Stock |
Asia Stock Global Stock |
In Stock |
| {[ item.pr_size ]}{[ size_append_text(item.pr_size, proInfo.prAm, 'list') ]} |
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 7-10 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 7-10 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'.
| CAS No. : | 6938-66-5 |
| Formula : | C22H45Br |
| M.W : | 389.50 |
| SMILES Code : | CCCCCCCCCCCCCCCCCCCCCCBr |
| English Name : | 1-Bromodocosane |
| MDL No. : | MFCD00013543 |
| InChI Key : | QYOXLKAKUAASNA-UHFFFAOYSA-N |
| Pubchem ID : | 81355 |
| Num. heavy atoms | 23 |
| Num. arom. heavy atoms | 0 |
| Fraction Csp3 | 1.0 |
| Num. rotatable bonds | 20 |
| Num. H-bond acceptors | 0.0 |
| Num. H-bond donors | 0.0 |
| Molar Refractivity | 115.74 |
| TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
| Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
6.26 |
| Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
12.47 |
| Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
9.2 |
| Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
7.23 |
| Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
9.46 |
| Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
8.92 |
| Log S (ESOL):? ESOL: Topological method implemented from |
-8.79 |
| Solubility | 0.00000063 mg/ml ; 0.0000000016 mol/l |
| Class? Solubility class: Log S scale |
Poorly soluble |
| Log S (Ali)? Ali: Topological method implemented from |
-12.49 |
| Solubility | 0.0000000001 mg/ml ; 0.0 mol/l |
| Class? Solubility class: Log S scale |
Insoluble |
| Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-9.55 |
| Solubility | 0.00000011 mg/ml ; 0.0000000003 mol/l |
| Class? Solubility class: Log S scale |
Poorly soluble |
| GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
Low |
| BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
No |
| P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
Yes |
| 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 |
0.18 cm/s |
| Lipinski? Lipinski (Pfizer) filter: implemented from |
1.0 |
| Ghose? Ghose filter: implemented from |
None |
| Veber? Veber (GSK) filter: implemented from |
1.0 |
| Egan? Egan (Pharmacia) filter: implemented from |
1.0 |
| Muegge? Muegge (Bayer) filter: implemented from |
3.0 |
| 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<3.0 |
| Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
4.89 |
* 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 |
|---|---|---|
| 79% | In ethanol at 70 - 75℃; for 24h; | |
| In diethyl ether | ||
| Stage #1: 1-Bromodocosane; dimethyl amine In ethanol at 70 - 75℃; for 24h; Stage #2: With sodium hydroxide In hexane; water for 0.166667h; Further stages.; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| Stage #1: 1-Bromodocosane; thiourea In ethanol for 12h; Heating; Stage #2: With potassium hydroxide In ethanol for 4h; Heating; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| Multi-step reaction with 2 steps 1: 75 percent / NaN3; hexadecyltrimethylammonium bromide / H2O / 72 h / 80 - 90 °C 2: 70 percent / H2 / Pd/C / hexane / 3 h / 20 °C / 3206.4 Torr | ||
| Multi-step reaction with 2 steps 1: dimethylformamide / 12 h / 80 °C 2: NH2NH2*H2O / CHCl3 / 5 h / Heating | ||
| Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 4 h / 60 °C 2: methylamine / methanol / 16 h / 80 °C / Schlenk technique |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| Multi-step reaction with 2 steps 1: 60 percent / aq. sodium thiosulfate pentahydrate / ethanol / 72 h / Heating 2: 87 percent / aq. HCl / 2 h / Heating | ||
| Multi-step reaction with 2 steps 1: tetrahydrofuran / 18 h / 80 °C 2: KOH / tetrahydrofuran / 0.5 h / 50 °C |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 96% | With potassium carbonate In N,N-dimethyl-formamide at 80℃; | 1-1 Example 1 1-1: Synthesis of 2-docosyloxy-9-fluorenone 2-Hydroxy-9-fluorenone (196 mg, 2.04 mmol) was dissolved in DMF (8 ml), potassium carbonate (423 mg, 3.06 mmol) and docosyl bromide (96%, 785 mg, 1.93 mmol) were added. The mixture was heated to 80°C and stirred overnight. After completion of the reaction, the reaction mixture was cooled to room temperature, and 1N hydrochloric acid (4 ml) was added dropwise thereto in a water bath to quench the reaction. The mixture was extracted with chloroform (23 ml), and washed once with 1N hydrochloric acid (7.5 ml) and 4 times with pure water (7.5 ml). The solvent of the organic layer was evaporated, and the residue was precipitated with methanol (10 ml) to give 2-docosyloxy-9-fluorenone (934 mg, 1.85 mmol, 96%). 1H-NMR (400MHz) 0.88 (3H, t, J=7.0, C21H42-Me) 1.20-1.40 (36H, br, alkyl-H) 1.45 (2H, br, -O-C2H4-CH2-C19H39) 1.79 (2H, m, -O-CH2-CH2-) 4.00 (2H, t, J=6.6, -O-CH2-) 6.97 (1H, fluorenone C3-H) 7.19 (2H, fluorenone C1,7-H) 7.38-7.43 (3H, fluorenone C4,5,6-H) 7.59 (1H, fluorenone C8-H) MS 505 [M+H] |
| With hydrogenchloride; potassium carbonate In water; N,N-dimethyl-formamide | 1 1-1: Example 1 1-1: Synthesis of 2-docosyloxy-9-fluorenone 2-Hydroxy-9-fluorenone (196 mg, 2.04 mmol) was dissolved in DMF (8 ml), potassium carbonate (423 mg, 3.06 mmol), and docosyl bromide (96%, 785 mg, 1.93 mmol) were added. The mixture was heated to 80° C. and stirred overnight. After completion of the reaction, the reaction mixture was cooled to room temperature, and 1N hydrochloric acid (4 ml) was added dropwise thereto in a water bath to quench the reaction. The mixture was extracted with chloroform (23 ml), and washed once with 1N hydrochloric acid (7.5 ml) and 4 times with pure water (7.5 ml). The solvent of the organic layer was evaporated, and the residue was precipitated with methanol (10 ml) to give 2-docosyloxy-9-fluorenone (934 mg, 1.85 mmol, 96%). 1H-NMR(400 MHz) 0.88 (3H, t, J=7.0, C21H42-) 1.20-1.40 (36H, br, alkyl-H) 1.45 (2H, br, -O-C2H4-C-C19H39) 1.79 (2H, m, -O-CH2-C-) 4.00 (2H, t, J=6.6, -O-C-) 6.97 (1H, fluorenone C3-H) 7.19 (2H, fluorenone C1,7-H) 7.38-7.43 (3H, fluorenone C4,5,6-H) 7.59 (1H, fluorenone C8-H) |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| Stage #1: (S)-tert-butyl 2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate With hydrogen; sodium hydride In tetrahydrofuran; mineral oil at 0 - 20℃; Inert atmosphere; Stage #2: 1-Bromodocosane In tetrahydrofuran; mineral oil at 20℃; Inert atmosphere; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 93% | To <strong>[403-01-0]methyl 3-fluoro-4-hydroxybenzoate</strong> (850 mg) and potassium carbonate (3.5 g), 1,3-dimethyl-2-imidazolidinone(10 mL) was added, and the mixture was stirred at 70°C for 15 minutes. 1-Bromodocosane (2.1 g) was addedthereto, and the mixture was stirred at 70°C for 13 hours. Water (200 mL) was added to the reaction liquid, the solutionwas stirred, then the precipitate was collected by suction filtration and washed with acetonitrile (100 mL) to obtain thecompound represented by E39 (2.2 g, percent yield: 93percent). 1H NMR (500 MHz, CDCl3) delta 7.79 (1 H,br d J = 8.6 Hz), 7.73 (1 H, dd J = 11.7, 2.0 Hz), 6.96 (1 H, t J = 8.3Hz), 4.08 (2 H, t J = 6.6 Hz), 3.89 (3 H, s), 1.84 (2 H, m), 1.47 (2 H, m), 1.19-1.37 (36 H, br), 0.88 (3 H,t J = 7.0 Hz). |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| Multi-step reaction with 2 steps 1.1: potassium hydroxide / N,N-dimethyl-formamide / 16 h / 60 °C 1.2: 3 h / 0 - 20 °C 2.1: N-ethyl-N,N-diisopropylamine / ethyl acetate / 1 h / 0 - 20 °C |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| Multi-step reaction with 3 steps 1.1: potassium hydroxide / N,N-dimethyl-formamide / 16 h / 60 °C 1.2: 3 h / 0 - 20 °C 2.1: pyridine / 6 h / 20 °C 3.1: N-ethyl-N,N-diisopropylamine / ethyl acetate / 1 h / 0 - 20 °C |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 83% | With tetra-(n-butyl)ammonium iodide; potassium carbonate In N,N-dimethyl-formamide |