Structure of 197142-34-0
*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. : | 197142-34-0 |
Formula : | C11H17NO4 |
M.W : | 227.26 |
SMILES Code : | O=C([C@H]1N(C(OC(C)(C)C)=O)[C@]2([H])C[C@]2([H])C1)O |
MDL No. : | MFCD08691405 |
InChI Key : | VXIIZQXOIDYWBS-PRJMDXOYSA-N |
Pubchem ID : | 11020613 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 16 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.82 |
Num. rotatable bonds | 4 |
Num. H-bond acceptors | 4.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 61.06 |
TPSA ? Topological Polar Surface Area: Calculated from |
66.84 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.95 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.33 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.09 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.03 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.09 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.1 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.82 |
Solubility | 3.42 mg/ml ; 0.015 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.33 |
Solubility | 1.05 mg/ml ; 0.00462 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-0.19 |
Solubility | 148.0 mg/ml ; 0.65 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 |
No |
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 |
-6.74 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 |
0.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.56 |
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) |
3.14 |
* 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 |
---|---|---|
3.6 g | With pyridine; oxalyl dichloride; at 20℃; for 1h; | Oxalyl chloride (2.9 mL, 33 mmol) was added drop wise to the mixture of compound PR-1 (5 g, 22 mmol), <strong>[112253-70-0]2-amino-4-bromobenzamide</strong> (4.7 g, 22 mmol) and pyridine (50 mL). The mixture was stirred for 1 hour at room temperature. The solvent was removed in vacuo. The obtained residue was purified by chromatography (petroleum ether: acetate ether=5: l) resulting in a intermediate (3.6 g). Method A2; Rt: 1.15 min. m/z=:447.7 (M+Na)+ Exact mass: 425.1 The above obtained intermediate (3.6 g,), Na2C03 (2.7 g. 25.4 mmol), H20 (20 mL) and CH3CH2OH (20 mL) were stirred for 2 hours under reflux. Most of CH3CH2OH was removed in vacuo. The residue was extracted with ethyl acetate (3 x 20 mL). The organic layer was dried over Na2S04 and concentrated in vacuo. The residue was washed with t-butyl methyl ether resulting in compound QA-6 (3.4 g) |
3.6 g | With pyridine; oxalyl dichloride; at 20℃; for 1h; | Oxalyl chloride (2.9 mL, 33 mmol) was added drop wise to the mixture of compound PR-1 (5 g, 22 mmol), <strong>[112253-70-0]2-amino-4-bromobenzamide</strong> (4.7 g, 22 mmol) and pyridine (50 mL). The mixture was stirred for 1 hour at room temperature. The solvent was removed in vacuo. The obtained residue was purified by chromatography (petroleum ether: acetate ether=5: l) resulting in a intermediate (3.6 g). Method A2; Rt: 1.15 min. m/z=:447.7 (M+Na)+ Exact mass: 425.1 The above obtained intermediate (3.6 g,), Na2C03 (2.7 g. 25.4 mmol), H20 (20 mL) and CH3CH2OH (20 mL) were stirred for 2 hours under reflux. Most of CH3CH2OH was removed in vacuo. The residue was extracted with ethyl acetate (3 x 20 mL). The organic layer was dried over Na2S04 and concentrated in vacuo. The residue was washed with t-butyl methyl ether resulting in compound QA-6 (3.4 g) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a stirred solution of (1R,3S,5R)-2-(tert-butoxycarbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (261 mg, 1.16 mmole) in 15 mL of CH2Cl2, was added 1-methyl imidazole (0.23 mL, 2.5 equiv.) at 0-5° C. under nitrogen atmosphere. The reaction mixture was stirred for 10 min at 0-5° C. and then added methane sulfonyl chloride (0.11 mL, 1.2 equiv) at the same temperature. It was stirred for 1 h at 0-50° C. Then <strong>[89466-16-0]6-bromo-3-methylpyridin-2-amine</strong> (217 mg, 1 equiv) was added, and stirred for 18h at room temperature. Water (10 mL) was added to the reaction mixture, layers were separated and aqueous layer was extracted with DCM (3×10 mL). The combined organic layer was washed with 1N HCl (10 mL), followed by Sat NaHCO3 (10 mL) and then with brine (10 mL). Combined organic layer was dried over Na2SO4, concentrated and 371 mg (94percent yield) of titled compound was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
22% | With 1-chloro-1-(dimethylamino)-2-methyl-1-propene; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20℃; for 16.0h; | Compound 345a was prepared and purified according to the procedure reported in step-1 of scheme-344, from (lR,3S,5R)-2-(tm-butoxycarbonyl)-2-azabicyclo[3.1.0]hexane-3- carboxylic acid (259a) (177 mg, 0.781 mmol) in DCM (5 mL) using l-chloro-N,N,2- trimethylprop- 1 -en- 1 -amine (0.114 mL, 0.859 mmol), 6-(difhioromethoxy)pyridin-2-amine (125 mg, 0.781 mmol) and DIPEA (202 mg, 1.561 mmol) to afford ( 1R,3 S,5R)-tert-butyl 3- (6-(difluoromethoxy)pyridin-2-ylcarbamoyl)-2-azabicyclo[3.1 ,0]hexane-2-carboxylate (345a) (170 mg, 59% yield) as a pale-yellow solid; NMR (300 MHz, DMSO-cfe) δ 10.44 (s, 1H), 8.04 - 7.85 (m, 2H), 7.57 (s, 1H), 6.88 - 6.64 (m, 1H), 4.34 - 4.05 (m, 1H), 3.35 (s, 1H), 2.38 - 2.21 (m, 1H), 2.21 - 2.02 (m, 1H), 1.71 - 1.53 (m, 1H), 1.32 (s, 9H), 0.84 - 0.64 (m, 1H), 0.50 - 0.33 (m, 1H);19F NMR (282 MHz, DMSO -de) δ -86.36; MS (ES+): 370 (M+l); (ES-): 368 (M-l). |
A275446 [1129634-44-1]
(S)-5-(tert-Butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
Similarity: 0.98
A101613 [1441673-92-2]
Potassium (S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylate
Similarity: 0.97
A243729 [291775-59-2]
(1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
Similarity: 0.97
A965184 [1217525-04-6]
(2R)-1-(tert-Butoxycarbonyl)octahydro-1H-indole-2-carboxylic acid
Similarity: 0.97
A173926 [98303-20-9]
1-(tert-Butoxycarbonyl)piperidine-2-carboxylic acid
Similarity: 0.94
A275446 [1129634-44-1]
(S)-5-(tert-Butoxycarbonyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
Similarity: 0.98
A243729 [291775-59-2]
(1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
Similarity: 0.97
A965184 [1217525-04-6]
(2R)-1-(tert-Butoxycarbonyl)octahydro-1H-indole-2-carboxylic acid
Similarity: 0.97
A173926 [98303-20-9]
1-(tert-Butoxycarbonyl)piperidine-2-carboxylic acid
Similarity: 0.94
A212322 [746658-74-2]
1-(tert-Butoxycarbonyl)-2-methylpiperidine-2-carboxylic acid
Similarity: 0.91
A243729 [291775-59-2]
(1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
Similarity: 0.97
A965184 [1217525-04-6]
(2R)-1-(tert-Butoxycarbonyl)octahydro-1H-indole-2-carboxylic acid
Similarity: 0.97
A386730 [361440-67-7]
(1S,3S,5S)-tert-Butyl 3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
Similarity: 0.81
A124903 [1221818-81-0]
7-(tert-Butoxycarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
Similarity: 0.81