Structure of 30529-70-5
*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. : | 30529-70-5 |
Formula : | C7H6ClNO2 |
M.W : | 171.58 |
SMILES Code : | O=C(O)C1=C(Cl)N=C(C)C=C1 |
MDL No. : | MFCD00134165 |
InChI Key : | ACQXHCHKMFYDPM-UHFFFAOYSA-N |
Pubchem ID : | 121724 |
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 | 0.14 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 41.17 |
TPSA ? Topological Polar Surface Area: Calculated from |
50.19 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.31 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.74 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.74 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-0.18 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.82 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.28 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.34 |
Solubility | 0.789 mg/ml ; 0.0046 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.41 |
Solubility | 0.666 mg/ml ; 0.00388 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.4 |
Solubility | 0.688 mg/ml ; 0.00401 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 |
-6.11 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 |
0.56 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
1.0 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) |
1.6 |
* 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 trichlorophosphate; | Reference Example 6 The preparation of 2-chloro-6-methylnicotinic acid Phosphorus oxychloride (50 ml) was added with cooling (icebath) to <strong>[38116-61-9]2-hydroxy-6-methylnicotinic acid</strong> (10 g) over a period of 20 minutes. The resulting suspension was stirred at the reflux temperature for 4 hours to give an orange solution. The excess phosphorus oxychloride was removed by evaporation. The residue was added carefully to ice/water with stirring. The mixture was basified to pH 10 with 2N sodium hydroxide solution then stirred for 1 hour. The resulting solution was washed with diethyl ether then acidified to pH 3-4 with concentrated hydrochloric acid. The mixture was extracted with ethyl acetate. The organic extracts were combined, dried and evaporated to yield the title compound as a yellow solid, 4.63 g, m.p. 161-162 C. Further acidification of the aqueous residue to pH 2 followed by extraction with ethyl acetate as described above yielded a further batch of the title compound as a cream solid, 5.81 g, m.p. 162-163 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In trichlorophosphate; | EXAMPLE 2 1-Ethyl-1,2-dihydro-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridine-3-carboxylic acid ethyl ester A stirred mixture of 12 g. of <strong>[38116-61-9]2-hydroxy-6-methylnicotinic acid</strong> in 100 ml. of phosphorus oxychloride was heated under reflux for 3 hours. The phosphorus oxychloride was removed in a rotary evaporator and the residue was poured onto 500 ml. of ice. The mixture was stirred at room temperature for 3 hours and was filtered. The filter cake was collected, air dried and was recrystallized from ethyl acetate to give 7.0 g. of 2-chloro-6-methylnicotinic acid, m.p. 158-60 C. (Ref. Zalay et al., U.S. Pat. No. 3,838,120; m.p. 142-9 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.5% | With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In chloroform; at 20℃; for 48h; | A mixture of HBTU (243 mg, 0.641 mmol), DIPEA (223 pL, 1.28 mmol), 2- chloro-6-methylnicotinic acid (100 mg, 0.583 mmol) and 3-methylsulfonylaniline (105 mg, 0.613 mmol) in chloroform (5 mL) was stirred at room temperature for 48 h. The contents were treated with 5% Na2C03 and extracted with CHC13 (3x). The solvent was removed in vacuo to give 2-chloro-6-methyl-N-(3- methylsulfonylphenyl)pyridine-3-carboxamide (175 mg, 0.539 mmol, 92.5% yield) as a residue which was used without further purification. MS, ES+m/z 325.0 [M+H]+. |
A940033 [120003-75-0]
2-Chloro-5,6-dimethylnicotinic acid
Similarity: 0.96
A162017 [53277-47-7]
Methyl 2-chloro-6-methylnicotinate
Similarity: 0.94
A102446 [66662-48-4]
2-Chloro-4,6-dimethylnicotinic acid
Similarity: 0.93
A127763 [339151-88-1]
Methyl 2-chloro-4,6-dimethylnicotinate
Similarity: 0.88
A940033 [120003-75-0]
2-Chloro-5,6-dimethylnicotinic acid
Similarity: 0.96
A102446 [66662-48-4]
2-Chloro-4,6-dimethylnicotinic acid
Similarity: 0.93
A243780 [38025-90-0]
2-Chloro-6-hydroxynicotinic acid
Similarity: 0.87
A108650 [25462-85-5]
2-Chloro-6-methylisonicotinic acid
Similarity: 0.85
A940033 [120003-75-0]
2-Chloro-5,6-dimethylnicotinic acid
Similarity: 0.96
A162017 [53277-47-7]
Methyl 2-chloro-6-methylnicotinate
Similarity: 0.94
A102446 [66662-48-4]
2-Chloro-4,6-dimethylnicotinic acid
Similarity: 0.93
A127763 [339151-88-1]
Methyl 2-chloro-4,6-dimethylnicotinate
Similarity: 0.88