Structure of 929302-18-1
*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. : | 929302-18-1 |
Formula : | C12H23ClN2O2 |
M.W : | 262.78 |
SMILES Code : | O=C(N1CC2(CCNCC2)C1)OC(C)(C)C.[H]Cl |
MDL No. : | MFCD09835396 |
InChI Key : | SZACTFROZQQOJB-UHFFFAOYSA-N |
Pubchem ID : | 24820549 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H332-H335 |
Precautionary Statements: | P261-P280-P305+P351+P338 |
Num. heavy atoms | 17 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.92 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 77.51 |
TPSA ? Topological Polar Surface Area: Calculated from |
41.57 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 |
1.86 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.65 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.71 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.31 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.3 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.44 |
Solubility | 0.947 mg/ml ; 0.00361 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.35 |
Solubility | 1.16 mg/ml ; 0.00442 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.1 |
Solubility | 2.07 mg/ml ; 0.00789 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) |
Yes |
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 |
-6.58 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 |
0.55 |
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<0.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.74 |
* 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 |
---|---|---|
Preparation of compound 4A mixture of compound 3 (1.3 g, 4.11 mmol) and Pd(OH)2 (200 mg) in 15 mL of MeOH was stirred under 55 psi of H2 at 35 0C overnight. The mixture was filtered and the filtrate was evaporated. The residue was dissolved in DCM, dried over anhydrous Na2SO4 and concentrated. The residue was dissolved in anhydrous ether, then HCl(g)/MeOH was added dropwise until pH = 6-7. The mixture was filtered to afford compound 4 (0.95 g). 1H NMR (CD4O, HCl salt) delta: 3.72 (s, 4 H), 3.30 (t, 4 H), 1.99 (t 4 H), 1.43 (9 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 60℃; for 15h;Product distribution / selectivity; | Example 78; Preparation of Compound 78B; Step A; To a vial were added 4-chloro-3-nitro pyridine (2 mmol) and spirocyclic amine (2 mmol). The starting materials were dissolved in 4 ml. of dichloromethane followed by the addition of DIPEA (6 mmol). The reaction was stirred at 60° for about 15 hours, then the reaction mixture was concentrated and using preparative liquid chromatography (0-5percent methanol in ethyl acetate) to provide compound 78A. Recovered 1.6 mmol (80percent) of 274. Mass calculated for formula C17H24N4O4 348.18, observed LCMS m/z 348.20 (M+H).; Using the methods described in Steps A and B above, and using the appropriate reactants, the following intermediate compounds were made: |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a solution of <strong>[929302-18-1]2,7-diaza-spiro[3.5]nonane-2-carboxylic acid tert-butyl ester hydrochloride</strong> (100 mg, 0.381 mmol) in DCE (10 mL) was added an aqueous solution of formaldehyde (37 percent w/w, 40 muL, 0.537 mmol). The mixture was stirred at RT for 10 min, then sodium triacetoxyborohydride (121 mg, 0.571 mmol) was added and stirring was continued for 1 h. Water was added to the reaction mixture before being loaded onto an Isolute.(R). SCX-2 cartridge. The cartridge was washed with MeOH then eluted with 2 M NH3 in MeOH to give 7-methyl-2,7-diaza-spiro[3.5]nonane-2-carboxylic acid tert-butyl ester. To a solution of 7-methyl-2,7-diaza-spiro[3.5]nonane-2-carboxylic acid tert-butyl ester in DCM (5 mL) was added TFA (1 mL) and the resulting mixture was stirred at RT for 1 h. The reaction mixture was loaded onto an Isolute.(R). SCX-2 cartridge, washed with MeOH then eluted with 2 M NH3 in MeOH to give the title compound as a colourless oil (45 mg, 84 percent). 1H NMR (400 MHz, CDCl3): delta 1.81 (m, 4 H), 2.22 (s, 3 H), 2.28 (m, 2 H), 3.22 (bs, 4 H) and 3.38 (bs, 2 H). | ||
To a solution of <strong>[929302-18-1]2,7-diazaspiro[3.5]nonane-2-carboxylic acid tert-butyl ester hydrochloride</strong> (100 mg, 0.381 mmol) in DCE (10 mL) was added an aqueous solution of formaldehyde (37 percent w/w, 40 muL, 0.537 mmol). The mixture was stirred at RT for 10 min, then sodium triacetoxyborohydride (121 mg, 0.571 mmol) was added and stirring was continued for 1 h. The reaction mixture was added water and loaded onto an Isolute.(R). SCX-2 cartridge, washed with MeOH then eluted with 2 M NH3 in MeOH to give 7-methyl-2,7- diazaspiro[3.5]nonane-2-carboxylic acid tert-butyl ester. To a solution of 7-methyl-2,7- <n="49"/>^diazaspiro[3.5]nonane-2-carboxylic acid fert-butyl ester in DCM (5 mL) was added TFA (1 mL) and the resulting mixture was stirred at RT for 1 h. The reaction mixture was loaded onto an Isolute.(R). SCX-2 cartridge, washed with MeOH then eluted with 2 M NH3 in MeOH to give the title compound as a colourless oil (45 mg, 84 percent). 1H NMR (400 MHz, CDCl3): delta 1.81 (m, 4 H), 2.22 (s, 3 H), 2.28 (m, 2 H), 3.22 (bs, 4 H) and 3.38 (bs, 2 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 110℃; for 20h; | Example 23Preparation of Compound 33Step A - Synthesis of Compound 23BCompound 23A (0.274 g, 1.04 mmol) was combined with 4,6- dichloropyrimidine (0.196 g, 1.31 mmol) and DIPEA (0.45 mL, 2.6 mmol) in dioxane (6 mL) and the resulting reaction was heated to 110 °C and allowed to stir at this temperature for 20 hours. The reaction mixture was cooled to room temperature, concentrated in vacuo, and the resulting residue was purified using preparative TLC to provide Compound 23B as an off-white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With potassium carbonate; In acetonitrile; at 70℃; for 16h; | A solution of 2,7-diazaspiro [3.5] nonane-2-carboxylic acid tert-butyl ester hydrochloride (400 mg, 1.5 mmol)And 2-chloro-5- (chloromethyl) pyridine(243 mg, 1.5 mmol) was dissolved in acetonitrile (50 mL), potassium carbonate (621 mg, 4.5 mmol) was added and reacted at 70 ° C for 16 hours.After cooling to room temperature, ethyl acetate (100 mL) and water (50 mL) were added, the phases were separated and the aqueous phase was extracted with ethyl acetate (150 mL x2). The organic phases were combined, washed with saturated brine, dried over anhydrous sodium sulfate and concentrated in vacuo to give The title compound was obtained as a yellow oil (480 mg, yield 90percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 16h; | [0513] Procedure: To a stirred solution of 4-chloro-6,7-dimethoxyquinazoline (0.2 g, 0.89 mmol) in DMF (10 mL) was added K2CO3 (0.184 g, 1.33 mmol) followed by <strong>[929302-18-1]2-(tert-butoxycarbonyl)-2,7-diazaspiro[3.5]nonan-7-ium hydrochloride</strong> (0.221 g, 0.979 mmol). Reaction mixture was stirred for 16 h at 90 °C. Progress of the reaction was monitored by TLC. Reaction mixture was diluted with water (20 mL), extracted with ethyl acetate (2 x 50mL). The combined organic layer was washed with brine (10mL), dried over anhydrous sodium sulphate, filtered and evaporated under reduced pressure. The crude residue was purified by combiflash using ethyl acetate in hexaneto afford tert-butyl 7-(6,7- dimethoxyquinazolin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (0.3g, 81percent) as an off white solid. LC-MS (ES) m/z =415.2 [M+H]+. |
A224877 [1023301-84-9]
tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate hydrochloride
Similarity: 1.00
A117499 [236406-55-6]
2-(tert-Butoxycarbonyl)-2,7-diazaspiro[3.5]nonane
Similarity: 0.98
A238729 [1279866-58-8]
tert-Butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate hydrochloride
Similarity: 0.98
A284697 [896464-16-7]
tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate
Similarity: 0.98
A315427 [1023301-88-3]
tert-Butyl 2,9-diazaspiro[5.5]undecane-2-carboxylate hydrochloride
Similarity: 0.98
A224877 [1023301-84-9]
tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate hydrochloride
Similarity: 1.00
A117499 [236406-55-6]
2-(tert-Butoxycarbonyl)-2,7-diazaspiro[3.5]nonane
Similarity: 0.98
A284697 [896464-16-7]
tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate
Similarity: 0.98
A298364 [1147423-01-5]
tert-Butyl 7-acetyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
Similarity: 0.92
A373815 [885270-86-0]
tert-Butyl 2,6-diazaspiro[3.4]octane-6-carboxylate
Similarity: 0.90
A224877 [1023301-84-9]
tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate hydrochloride
Similarity: 1.00
A117499 [236406-55-6]
2-(tert-Butoxycarbonyl)-2,7-diazaspiro[3.5]nonane
Similarity: 0.98
A238729 [1279866-58-8]
tert-Butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate hydrochloride
Similarity: 0.98
A284697 [896464-16-7]
tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate
Similarity: 0.98
A315427 [1023301-88-3]
tert-Butyl 2,9-diazaspiro[5.5]undecane-2-carboxylate hydrochloride
Similarity: 0.98
A224877 [1023301-84-9]
tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate hydrochloride
Similarity: 1.00
A117499 [236406-55-6]
2-(tert-Butoxycarbonyl)-2,7-diazaspiro[3.5]nonane
Similarity: 0.98
A238729 [1279866-58-8]
tert-Butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate hydrochloride
Similarity: 0.98
A284697 [896464-16-7]
tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate
Similarity: 0.98
A315427 [1023301-88-3]
tert-Butyl 2,9-diazaspiro[5.5]undecane-2-carboxylate hydrochloride
Similarity: 0.98