Structure of 89809-63-2
*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. : | 89809-63-2 |
Formula : | C7H6N2O |
M.W : | 134.14 |
SMILES Code : | COC1=CN=C(C=C1)C#N |
MDL No. : | MFCD08543467 |
InChI Key : | XUGRSPXJFBZQSS-UHFFFAOYSA-N |
Pubchem ID : | 13144279 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H312-H332 |
Precautionary Statements: | P280 |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.14 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 35.44 |
TPSA ? Topological Polar Surface Area: Calculated from |
45.91 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.59 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.88 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.96 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-0.48 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.3 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.85 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.6 |
Solubility | 3.34 mg/ml ; 0.0249 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.43 |
Solubility | 5.0 mg/ml ; 0.0373 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.21 |
Solubility | 0.837 mg/ml ; 0.00624 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 |
-6.49 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) |
1.83 |
* 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 |
---|---|---|
304 mg (43%) | In methanol; sodium methylate; | A solution of 2-cyano-5-fluoropyridine (0.65 g, 5.3 mmol) in sodium methoxide (1.83 mL of 25% wt. solution in methanol, 7.95 mmol) was stirred at 0 C. for 1.5 hours and 2 hours at ambient temperature. The reaction was then diluted with ethyl acetate and washed with water and brine. Removal of the solvent in vacuo afforded 304 mg (43%) of 2-cyano-5-methoxypyridine. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79 mg (24%) | With sodium hydroxide; hydroxylamine hydrochloride; In ethanol; | Using the general procedure for the synthesis of amidoximes, <strong>[89809-63-2]2-cyano-5-methoxypyridine</strong> (270 mg, 2.01 mmol), a solution of hydroxylamine hydrochloride (0.457 ml of 5 M, 2.28 mmol) in ethanol (4 mL), and sodium hydroxide (0.230 mL of 10 N, 2.30 mmol) were heated at reflux for 24 hours. Standard work up afforded 79 mg (24%) of 5-methoxypyrid-2-ylamidoxime. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With potassium carbonate; In N,N-dimethyl-formamide; at 20.0℃; for 24h; | To a mixture of 2-cyano-5-hydroxy pyridine (200 mg, 1.66 mmol), DMF (10 mL) and K2CO3 (253 mg, 1.83 mmol), was added MeI (354 mg, 2.49 mmol) at room temperature and the reaction mix was stirred for 24 h at room temperature. The reaction mix was poured into water and extracted with ethyl acetate. The organic layer was separated, washed with water, dried and concentrated to give 2-cyano-5-methoxy pyridine (175 mg, 78% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; water;Heating / reflux; | The <strong>[89809-63-2]2-cyano-5-methoxy pyridine</strong> (170 mg, 1.26 mmol) was taken into 6N HCI (4 mL) and refluxed for 16 hours. The reaction mix was cooled to room temperature and diluted with water, neutralized, and extracted with ethyl acetate. The organic layer was washed with water, then brine, and was dried and concentrated to give crude 5-methoxy-2-nicotinic acid (290 mg). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a suspension of <strong>[89809-63-2]5-(methyloxy)-2-pyridinecarbonitrile</strong> (3 g, 22.4 mmol) in dry EtOH (35 mL) was added NaOMe (0.12 g, 2.24 mmol). The resulting mixture was stirred at room temperature for 17 hr. Ammonium chloride (1 .56 g, 29.1 mmol) was added then the resulting mixture refluxed for 1 hr. The mixture was allowed to cool to room temperature then concentrated under reduced pressure to give the crude product as a brown solid. The crude product was triturated with diethyl ether and the resulting suspension filtered under vacuum then dried at 40C under vacuum to give the title compound as an orange solid (4.3g). LCMS (Method B): Rt = 0.49min, MH+ 152.0 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.3 g | To a solution of 5-methyoxypyridine-2-carbonitrile (1.0 g, 7.46 mmol) in methanol (20 mL)was added NaOCH3 (80 mg, 1.49 mmol). The mixture was stuffed at rt for 12 hrs. Then to thereaction mixture was added NH4C1 (399 mg, 7.46 mmol). After being heated under reflux for 3 hrs, the reaction mixture was then concentrated in vacuo. The residue was suspended in ethanol (30 mL) and the suspension was heated under reflux for 1 hr. The resulting mixture was filtered and the filtrate was concentrated in vacuo to afford 5-metyoxypyridine-2-carboxarnidinehydrochloride (1.3 g), which was used in the next step without further purification. |