Structure of 1085842-51-8
*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. : | 1085842-51-8 |
Formula : | C7H14ClNO2 |
M.W : | 179.65 |
SMILES Code : | O=C([C@@H]1C[C@@H](N)CC1)OC.[H]Cl |
MDL No. : | MFCD23106008 |
InChI Key : | CKMCJNXERREXFB-GEMLJDPKSA-N |
Pubchem ID : | 66933221 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.86 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 44.61 |
TPSA ? Topological Polar Surface Area: Calculated from |
52.32 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.0 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.86 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.09 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.69 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.38 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.6 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.36 |
Solubility | 7.78 mg/ml ; 0.0433 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.54 |
Solubility | 5.15 mg/ml ; 0.0287 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-0.5 |
Solubility | 56.8 mg/ml ; 0.316 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 |
-6.79 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) |
2.38 |
* 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 hydrogenchloride; In 1,4-dioxane; at 20℃; for 2.0h; | (1s,3s)-3-aminocyclopentanecarboxylic acid methyl ester hydrochloride To (1s,3s)-N-Boc-1-aminocyclopentane-3-carboxylic acid methyl ester (47.5 mg, manufactured by Acros Chemical Company), 4N HCl dioxane solution (2 mL, manufactured by Kokusan Kagaku Company) was added. The resultant mixture was stirred for 2 hours at room temperature. After the stirring was ended, the solvent was distilled away under a reduced pressure, so that the titled compound was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium tris(acetoxy)borohydride; In dichloromethane; at 20℃; | (1s,3R)-3-(4-(5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)benzylamino)cyclopentanecarboxylic acid methyl ester To a dichloromethane solution (2 mL) of 4-(5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)benzaldehyde (43.2 mg) and <strong>[1085842-51-8](1s,3s)-3-aminocyclopentanecarboxylic acid methyl ester hydrochloride</strong>, sodium triacetoxyborohydride (41.3 mg, manufactured by Aldrich) was added. The resultant mixture was stirred overnight at room temperature. After the stirring was ended, the reaction solution was concentrated. Subsequently, chromatography (as an elution solution 18:1 (v/v) of chloroform/methanol was used) using Biotage 12M cartridge was performed, so that 48.7 mg of the titled compound was obtained. 1H-NMR (CDCl3): 8.12 (2H, d, J=8.4), 8.12 (2H, d, J=8.1), 7.45 (2H, d, J=8.1), 7.38 (2H, d, J=8.4), 3.83 (2H, s), 3.67 (3H, s), 3.27-3.35 (1H, m), 2.94-3.05 (1H, m), 2.56-2.63 (1H, m), 1.73-2.13 (16H, m) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol; at 20℃; for 48.0h; | Example 18 Synthesis of (1S,3S)-3-amino-cyclopentanecarboxylic acid methyl ester hydrochloride Acetyl chloride (3.5 mL, 49.3 mmol) was added dropwise at 0 C. to 100 mL of MeOH. The resulting mixture was stirred at 0 C. for 5 minutes before adding (1S,3S)-3-tert-butoxycarbonylamino-cyclopentanecarboxylic acid methyl ester (1.192 g, 5.2 mmol). The reaction mixture was allowed to warm up to RT and stirred for 48 h before being evaporated to give crude (1S,3S)-3-amino-cyclopentanecarboxylic acid methyl ester hydrochloride which was used as is in the following step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With triethylamine; In dichloromethane; at 0 - 20℃; for 1.5h; | To a stirred solution of <strong>[1085842-51-8]methyl (1S,3S)-3-aminocyclopentane-1-carboxylate hydrochloride</strong> (4.5 g, 25 mmol) and TEA (10.5 mL, 75 mmol) in DCM (100 mL) was dropwise added Boc-anhydride (6.6 g, 30 mmol) at 0 C. The resulting reaction mixture was then allowed to warm to rt and then stirred for 1.5 h. The reaction mixture was then transferred into ice water and the resulting mixture was extracted using DCM (3×100 mL). The combined organic layer was dried over anhydrous sodium sulfate and filtered. The filtrate was evaporated under reduced pressure and the crude product was purified using silica gel column chromatography (40% EAc-Hexanes) to give methyl (1S,3S)-3-((tert-butoxycarbonyl)amino)cyclopentane-1-carboxylate as a white solid (5.1 g, 84%). LC-MS (ESI+) m/z 261.3 (M+18)+. |
A100682 [180323-49-3]
(1S,3R)-Methyl 3-aminocyclopentanecarboxylate hydrochloride
Similarity: 1.00
A205167 [180196-56-9]
(1R,3S)-Methyl 3-aminocyclopentanecarboxylate hydrochloride
Similarity: 1.00
A799019 [1398534-59-2]
Methyl 3-aminocyclopentanecarboxylate hydrochloride
Similarity: 1.00
A172970 [1212304-86-3]
cis-Methyl 3-aminocyclobutanecarboxylate hydrochloride
Similarity: 0.94
A189593 [61367-16-6]
cis-Methyl 4-aminocyclohexanecarboxylate hydrochloride
Similarity: 0.94
A100682 [180323-49-3]
(1S,3R)-Methyl 3-aminocyclopentanecarboxylate hydrochloride
Similarity: 1.00
A205167 [180196-56-9]
(1R,3S)-Methyl 3-aminocyclopentanecarboxylate hydrochloride
Similarity: 1.00
A799019 [1398534-59-2]
Methyl 3-aminocyclopentanecarboxylate hydrochloride
Similarity: 1.00
A172970 [1212304-86-3]
cis-Methyl 3-aminocyclobutanecarboxylate hydrochloride
Similarity: 0.94
A189593 [61367-16-6]
cis-Methyl 4-aminocyclohexanecarboxylate hydrochloride
Similarity: 0.94
A100682 [180323-49-3]
(1S,3R)-Methyl 3-aminocyclopentanecarboxylate hydrochloride
Similarity: 1.00
A205167 [180196-56-9]
(1R,3S)-Methyl 3-aminocyclopentanecarboxylate hydrochloride
Similarity: 1.00
A799019 [1398534-59-2]
Methyl 3-aminocyclopentanecarboxylate hydrochloride
Similarity: 1.00
A172970 [1212304-86-3]
cis-Methyl 3-aminocyclobutanecarboxylate hydrochloride
Similarity: 0.94
A189593 [61367-16-6]
cis-Methyl 4-aminocyclohexanecarboxylate hydrochloride
Similarity: 0.94