Structure of 699-98-9
*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. : | 699-98-9 |
Formula : | C7H3NO3 |
M.W : | 149.10 |
SMILES Code : | O=C(O2)C1=NC=CC=C1C2=O |
MDL No. : | MFCD00005915 |
InChI Key : | MCQOWYALZVKMAR-UHFFFAOYSA-N |
Pubchem ID : | 69688 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 4.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 33.98 |
TPSA ? Topological Polar Surface Area: Calculated from |
56.26 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.62 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.56 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.39 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.47 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.37 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.68 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.52 |
Solubility | 4.49 mg/ml ; 0.0301 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.31 |
Solubility | 7.24 mg/ml ; 0.0486 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.07 |
Solubility | 1.26 mg/ml ; 0.00843 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 |
-6.81 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 |
2.0 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) |
1.64 |
* 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 |
---|---|---|
With hydrogenchloride; In sodium hydroxide; acetonitrile; | EXAMPLE 1 Preparation of 2-(5-isopropyl-5-methyl-4-oxo-2-imidazolin-2-yl)nicotinic acid STR8 To a stirred suspension of 2,3-pyridinecarboxylic anhydride (30 g) in 150 mL of acetonitrile is added a solution of <strong>[40963-14-2]2-amino-2,3-dimethylbutyramide</strong> (28 g) in 140 mL of acetonitrile at 25 to 30 C. The mixture is stirred for 2 hours. The solvent is removed at 50 C. and reduced pressure. The residual gum is dissolved in 230 mL of 2.6N sodium hydroxide and heated to 80 C. for 1.5 hours. The mixture is cooled to 25 C. and acidified to a pH of 3 with 65 mL of 37% hydrochloric acid. The resulting solution is extracted with two 200 mL portions of methylene chloride. The extracts are concentrated to a residue of 33 g of the desired product, mp 160-165 C. After standing overnight, the aqueous layer deposits 3.8 g of the picolinic acid isomer, mp 155-157 C. (dec.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: A mixture of 10 mL methanolic solution of pyridine-2-carboxamide (0.3663 g, 3 mmol) and 10 mL methanolic solution of 4,4'-dimethoxy-2,2'-bipyridine (0.2162 g, 1 mmol) was stirred at room temperature for half an hour. Solution of EuCl3 was prepared by dissolving 1 mmol (0.2583 g) of EuCl3 in 10 mL of methanol and this solution was added to the ligands solution drop by drop with continuous stirring. The pH of resulting solution was maintained between 6 and 7. The reaction mixture was refluxed at 70 °C for 4 h. After refluxing for 4 h, the solution was cooled to room temperature and left as such overnight. Complex C1 was obtained as white precipitate which was filtered off, washed with methanol nd then dried under vacuum. The synthesis of complexes C2-C4 were done by adopting the same method as given above. Complex C2 was obtained from 3 mmol PCAO (0.3663 g), 1 mmol DMBP (0.2162 g) and1 mmol EuCl3 (0.2583 g), complex C3 was obtained from 3 mmol PDCA(0.4473 g), 1 mmol DMBP (0.2162 g) and 1 mmol EuCl3 (0.2583 g) and complex C4 was obtained from 3 mmol PM (0.3 mL), 1 mmol DMBP(0.2162 g) and 1 mmol EuCl3 (0.2583 g). |
A157564 [1732-96-3]
Ethane-1,2-diyl bis(1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxylate)
Similarity: 0.57
A142077 [144692-85-3]
2,3-Dichlorofuro[3,4-b]pyrazine-5,7-dione
Similarity: 0.55
A209783 [434935-69-0]
2-Methyl-6-nitrobenzoic anhydride
Similarity: 0.53
A159998 [605-38-9]
Dimethyl pyridine-2,3-dicarboxylate
Similarity: 0.94
A323719 [112110-16-4]
Dimethyl 5-methylpyridine-2,3-dicarboxylate
Similarity: 0.92
A130920 [58997-10-7]
Ethyl 3-Methylpyridine-2-carboxylate
Similarity: 0.85
A145277 [1167056-36-1]
Ethyl 1H-pyrrolo[3,2-c]pyridine-4-carboxylate
Similarity: 0.70
A114899 [1799412-38-6]
Methyl 5-(benzo[d][1,3]dioxol-5-yl)picolinate
Similarity: 0.64
A101683 [67058-73-5]
Ethyl 1H-pyrrolo[2,3-c]pyridine-3-carboxylate
Similarity: 0.62