Structure of 1000895-26-0
*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. : | 1000895-26-0 |
Formula : | C4H7N3O |
M.W : | 113.12 |
SMILES Code : | OCC1=NNC(N)=C1 |
MDL No. : | MFCD10000831 |
InChI Key : | NZORXPUYHVZTQG-UHFFFAOYSA-N |
Pubchem ID : | 55263172 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 8 |
Num. arom. heavy atoms | 5 |
Fraction Csp3 | 0.25 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 3.0 |
Molar Refractivity | 29.12 |
TPSA ? Topological Polar Surface Area: Calculated from |
74.93 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.12 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
-0.98 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
-0.66 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-1.12 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.18 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
-0.49 |
Log S (ESOL):? ESOL: Topological method implemented from |
-0.32 |
Solubility | 54.1 mg/ml ; 0.478 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-0.11 |
Solubility | 88.3 mg/ml ; 0.78 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-0.65 |
Solubility | 25.5 mg/ml ; 0.225 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 |
-7.69 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) |
1.69 |
* 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 |
---|---|---|
68% | With N-ethyl-N,N-diisopropylamine; In ethanol; at 40.0℃; for 96.0h; | [5-[(2-chloropyrimidin-4-yl)amino]-2H-pyrazol-3-yl]methanol, used as starting material, was prepared as follows: ;a) A mixture of <strong>[1000895-26-0](5-amino-2H-pyrazol-3-yl)methanol</strong> (2.5 1 g, 22.2 mmol) and 2,4-dichloropyrimidine (3.0 g, 20.1 mmol) and di-iso-propylethylamine (4.21 ml, 24.2 mmol) in ethanol (60 ml) was stirred at 40 C. for 4 days. The resultant precipitate was filtered, washed with ethanol and then with diethyl ether and then dried under vacuum to leave [5-[(2-chloropyrimidin-4-yl)amino]-2H-pyrazol-3-yl]methanol (3.1 g, 68% yield). 1H NMR (300 MHz, DMSO): 4.46 (d, 2H), 5.28 (d, 1H), 6.25 (s, 1H), 7.15 (s, 1H), 8.16 (s, 1H), 10.32 (s, 1H), 12.32 (s, 1H).MS: m/z 226 (MH+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With ammonium formate;palladium 10% on activated carbon; In ethanol; at 140.0℃; for 0.166667h;Microwave irradiation; | ii) Ammonium formate (0.551 g, 8.74 mmol) was added, in one portion, to a solution of (5-nitro-1H-pyrazol-3-yl)methanol (0.50 g, 3.49 mmol) in ethanol (14 ml). The mixture was blanketed with argon and 10% palladium on carbon (50 mg) was added. The vial was then sealed and heated in a microwave to 140 C. for 10 minutes. The mixture was filtered and the residue was washed with a 1:1 mixture of ethyl acetate:ethanol (20 ml). The filtrate was evaporated and the residue purified by chromatography on silica eluting with a 0-30% mixture of methanol in ethyl acetate to give (5-amino-2H-pyrazol-3-yl)methanol (0.225 g, 57% yield). 1H NMR (400 MHz, DMSO): 4.27 (d, 2H), 4.53 (s, 2H), 4.95 (t, 1H), 5.29 (s, 1H), 11.20 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Under argon, lithium borohydride (2M in THF, 84.2 ml) was added dropwise to a stirred solution of methyl 5-aminopyrazole-3-carboxylate (9.5 g) in tetrahydrofuran (300 ml). The resultant mixture was heated to reflux for 16 hours. The mixture was cooled and methanol was added dropwise to quench residual reducing agent. The mixture was evaporated. Methanol (200 ml) was added to the residue and insoluble salts were removed by filtration. The filtrate was evaporated and the residue was purified by column chromatography on silica using a solvent gradient of 9:1 to 4:1 of methylene chloride and methanol as eluent. There was thus obtained 3-amino-5-hydroxymethyl-li?-pyrazole (5.6 g) 1H NMR: (DMSOd6) 4.27 (s, 2H)5 4.3-5.2 (2 br s, 3H), 5.29 (s, IH). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With N-ethyl-N,N-diisopropylamine; In ethanol; at 20.0℃; for 12.0h; | To a mixture of 2,4,6-trichloropyrimidine (8.0 g, 43.7 mmol) and <strong>[1000895-26-0](3-amino-1H-pyrazol-5-yl)methanol</strong> (7.4 g, 65.4 mmol) in EtOH (80 mL) was added DIPEA (11.3 g, 87.2 mmol). The reaction mixture was stirred at 20 C. for 12 h and filtered to give the title intermediate (6.5 g, 57% yield) as a white solid. (m/z): [M+H]+ calcd for C8H7Cl2N5O 260.00 found 260.0. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With 1H-imidazole; In 1-methyl-pyrrolidin-2-one; at 22.0℃; | To a 100 mL flask was added <strong>[1000895-26-0](3-amino-1H-pyrazol-5-yl)methanol</strong> (5.8 g, 51.3 mmol), 1-methyl-2-pyrrolidinone (58.0 mL) and imidazole (4.54 g, 66.7 mmol) followed by triisopropylsilyl chloride (11.95 mL, 56.4 mmol).The reaction mixture was stirred at 22 C. overnight and then EtOAc (145 mL) and water (145 mL) were added. The layers were separated and the organic layer was washed with water (145 mL) and brine (15%, 100 mL), dried over Na2SO4, and evaporated under reduced pressure to provide the title intermediate (13.33 g, 49.5 mmol, 96% yield) HPLC Method A Retention time 19.00 min. |