Structure of 1000896-40-1
*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. : | 1000896-40-1 |
Formula : | C10H11N3O |
M.W : | 189.21 |
SMILES Code : | NC1=NNC(OCC2=CC=CC=C2)=C1 |
MDL No. : | MFCD18205693 |
InChI Key : | DPMPAHAAODHNKV-UHFFFAOYSA-N |
Pubchem ID : | 15187833 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H319 |
Precautionary Statements: | P305+P351+P338 |
Num. heavy atoms | 14 |
Num. arom. heavy atoms | 11 |
Fraction Csp3 | 0.1 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 2.0 |
Molar Refractivity | 53.97 |
TPSA ? Topological Polar Surface Area: Calculated from |
63.93 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.2 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.67 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.43 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.38 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.67 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.47 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.45 |
Solubility | 0.673 mg/ml ; 0.00356 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.63 |
Solubility | 0.447 mg/ml ; 0.00236 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.54 |
Solubility | 0.0544 mg/ml ; 0.000288 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) |
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 |
-6.27 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) |
2.19 |
* 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 |
---|---|---|
9% | In ethanol; at 80℃; | Example 103; N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-N'-(5-phenylmethoxy-2H-pyrazol-3-yl)pyrimidine-2,4-diamineTo a reaction tube was added 4-chloro-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine (100 mg, 0.40 mmoles), ethanol (2 ml), and <strong>[1000896-40-1]5-phenylmethoxy-2H-pyrazol-3-amine</strong> (80 mg, 0.42 mmoles). The mixture was heated overnight at 80 C. The cooled mixture was filtered and the solid was washed with ethanol. The solid was suspended in water and to this was added a few drops of conc. ammonia and the resulting solid was filtered off. The resulting gum was combined with the aqueous filtrate and the mixture was diluted with methanol to dissolve any solid. The mixture was poured onto a SCX-2 column and washed with methanol. The product was eluted with 2N ammonia in methanol to give crude product as a yellow gum. The crude product was purified by reverse phase prep. HPLC (basic) using a 10-95% gradient of acetonitrile in water containing 1% ammonium hydroxide. The product was obtained as a solid (15 mg, 9%).1H NMR (DMSO 400.13 MHz) delta 0.71 (m, 2H), 0.95 (m, 2H), 1.94 (m, 1H), 4.55 (d, 2H), 5.13 (s, 2H), 5.28 (bs, 1H), 6.01 (d, 1H), 6.05 (s, 1H), 7.3-7.45 (m, 5H), 7.56 (bs, 1H), 7.92 (d, 1H), 9.97 (bs, 1H), 11.9 (bs, 1H)MS: m/z 404 (MH+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
17% | With triethylamine; In ethanol; at 60℃; for 144h; | N-(5-benzyloxy-1H-pyrazol-3-yl)-2-chloro-pyrimidin-4-amine, used as starting material, was prepared a s follows: a) A solution of 2,4-dichloropyrimdine (0.294 g, 2.0 mmol) and 5-benzyloxy-1H-pyrazol-3-amine (0.34 g, 1.8 mmol) and triethylamine (0.326 ml, 2.34 mmol) in ethanol (25 ml) was heated at 60 C. for 6 days. The mixture was evaporated and the residue partitioned between ethyl acetate (25 ml) and water (20 ml). The layers were separated and the aqueous layer was extracted with further portions of ethyl acetate (2×20 ml). The combined organic extracts were washed with brine, dried over magnesium sulfate, filtered and then evaporated. The residual oil was purified by chromatography on silica eluting with a mixture of 0-3% methanol in dichloromethane. Fractions containing product were combined and evaporated to leave N-(5-benzyloxy-1H-pyrazol-3-yl)-2-chloro-pyrimidin-4-amine (0.090 g, 17% yield). MS: m/z 302 (MH+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
6% | 5-benzyloxy-1H-pyrazol-3-amine, used as starting material, was obtained as follows: i) A solution of 5-amino-2H-pyrazol-3-ol (6.0 g, 60.6 mmol) was stirred in dichloromethane (75 ml). Triphenylphosphine (19.06 g, 72.7 mmol) was added and the mixture was then cooled to 5-10mC. Di-iso-propylazodicarboxylate (14.31 ml, 72.7 mmol) was added dropwise over a period of 20 minutes, maintaining the internal temperature <15 C. The mixture was then held at 10 C. for a further 20 minutes. Benzyl alcohol (7.52 ml, 72.7 mmol) was added dropwise and the mixture stirred at 5-10C for 1 hour and then allowed to warm to room temperature and stirred under nitrogen for 60 hours. The mixture was filtered and the filtrate was then extracted with 1 M hydrochloric acid (3×) and the combined extracts washed with dichloromethane (1 5 ml). The aqueous phase was basified with sodium bicarbonate (6.7 g) and the mixture was then extracted with dichloromethane (2×40 ml). The combined organic extracts were evaporated to leave a brown oil which was purified by chromatography on silica eluting with a mixture of 0-3% methanol in dichloromethane. The fractions containing product were combined and then evaporated to leave 5-benzyloxy-1H-pyrazol-3-amine (0.67 g, 6% yield). 1H NMR (300 MHz, CDCl3): 5.05 (s, 1H), 5.12 (s, 2H), 7.25-7.45 (m, 5H).MS: m/z 190 (MH+).; 5-Phenylmethoxy-2H-pyrazol-3-amine (also named as 5-benzyloxy-1H-pyrazol-3-amine), used as starting material was prepared as in Example 72. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
7% | There was dissolved, in ethanol (30 mL), <strong>[1000896-40-1]5-benzyloxy-2H-pyrazol-3-yl-amine</strong> (1.52 g, 8.03 mM) and then a methanol solution of sodium methoxide (5.03M, 3.51 mL, 17.7 mM) and diethyl malonate (1.47 mL, 9.64 mM) were added to the solution. This reaction liquid was stirred for 2 hours while refluxing the same with heating. This reaction mixture was filtered and the resulting solid was washed with diethyl ether. After the addition of phosphoryl chloride (10 mL) to the resulting solid with ice-cooling, the resulting suspension was stirred for 3 hours while refluxing the same with heating. The phosphoryl chloride was distilled off from this reaction liquid, ethanol was then added to the residue thus obtained with ice-cooling and the mixture was stirred for 15 minutes. After the concentration of this reaction liquid, the concentrate was purified by the silica gel column chromatography (ethyl acetate/hexane=1:100) to thus give the title compound (167 mg, overall yield of these two steps: 7%). 1H-NMR (300 MHz, CDCl3): delta 5.41 (s, 2H), 6.12 (s, 1H), 6.83 (s, 1H), 7.34-7.40 (m, 3H), 7.48-7.51 (m, 2H); MS (ESI) m/z 294 (M+H)+. |
A121009 [1015845-73-4]
4-(4-(tert-Butyl)phenyl)-1H-pyrazol-3-amine
Similarity: 0.56
A145707 [28710-97-6]
5-Amino-2-phenyl-1,2-dihydropyrazol-3-one
Similarity: 0.55
A174576 [852443-66-4]
5-(Cyclopropylmethoxy)-1H-pyrazol-3-amine
Similarity: 0.79
A263357 [121507-34-4]
5-Isopropoxy-1H-pyrazol-3-amine
Similarity: 0.77
A174576 [852443-66-4]
5-(Cyclopropylmethoxy)-1H-pyrazol-3-amine
Similarity: 0.79
A263357 [121507-34-4]
5-Isopropoxy-1H-pyrazol-3-amine
Similarity: 0.77
A101289 [1279865-95-0]
Methyl 3-amino-1H-indazole-6-carboxylate
Similarity: 0.57
A121009 [1015845-73-4]
4-(4-(tert-Butyl)phenyl)-1H-pyrazol-3-amine
Similarity: 0.56
A145707 [28710-97-6]
5-Amino-2-phenyl-1,2-dihydropyrazol-3-one
Similarity: 0.55
A174576 [852443-66-4]
5-(Cyclopropylmethoxy)-1H-pyrazol-3-amine
Similarity: 0.79
A263357 [121507-34-4]
5-Isopropoxy-1H-pyrazol-3-amine
Similarity: 0.77
A121009 [1015845-73-4]
4-(4-(tert-Butyl)phenyl)-1H-pyrazol-3-amine
Similarity: 0.56
A145707 [28710-97-6]
5-Amino-2-phenyl-1,2-dihydropyrazol-3-one
Similarity: 0.55