Structure of 598-10-7
*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 |
DE Stock US Stock |
Asia 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) ]} | {[ item.p_spot_brand_remark ]} 1-2 weeks {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.p_spot_brand_remark ]} 1-2 weeks {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock Inquiry - | Login - + |
Please Login or Create an Account to: See VIP prices and availability
Asia Stock: Ship in 3-5 business days
EU Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
{[ item.p_spot_brand_remark ]}
1-2weeks
Inquiry
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) ]}
{[ item.p_spot_brand_remark ]}
1-2weeks
Inquiry
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
Asia Stock: Ship in 3-5 business days
EU Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
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. : | 598-10-7 |
| Formula : | C5H6O4 |
| M.W : | 130.10 |
| SMILES Code : | O=C(C1(C(O)=O)CC1)O |
| MDL No. : | MFCD00013727 |
| InChI Key : | FDKLLWKMYAMLIF-UHFFFAOYSA-N |
| Pubchem ID : | 69017 |
| GHS Pictogram: |
|
| Signal Word: | Warning |
| Hazard Statements: | H302-H315-H319-H335 |
| Precautionary Statements: | P261-P305+P351+P338 |
| Num. heavy atoms | 9 |
| Num. arom. heavy atoms | 0 |
| Fraction Csp3 | 0.6 |
| Num. rotatable bonds | 2 |
| Num. H-bond acceptors | 4.0 |
| Num. H-bond donors | 2.0 |
| Molar Refractivity | 27.32 |
| TPSA ? Topological Polar Surface Area: Calculated from |
74.6 Ų |
| Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.45 |
| Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
-0.17 |
| Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
-0.13 |
| Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-0.52 |
| Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
-0.12 |
| Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
-0.1 |
| Log S (ESOL):? ESOL: Topological method implemented from |
-0.41 |
| Solubility | 50.9 mg/ml ; 0.391 mol/l |
| Class? Solubility class: Log S scale |
Very soluble |
| Log S (Ali)? Ali: Topological method implemented from |
-0.94 |
| Solubility | 14.9 mg/ml ; 0.114 mol/l |
| Class? Solubility class: Log S scale |
Very soluble |
| Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
0.59 |
| Solubility | 507.0 mg/ml ; 3.9 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 |
-7.21 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) |
1.18 |
* 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.

[ 886762-08-9 ]
[ 598-10-7 ]
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 35% | Under nitrogen conditions, 2.2mL dry triethylamine was added dropwise to 2g (15.4mmol) in methylene chloride solution of 1,1-cyclopropane dicarboxylic acid, the ice bath was stirred for 30min, then slowly dropping 1.2 mL SOCl2 methylene chloride solution. after the addition was complete stirring for 2h, the reaction mixture 71/92 3.5g (13.9mmol) 5- bromo-2-trifluoromethoxy aniline methylene chloride solution, and after the addition was complete stirring was continued for 2h. After completion of the reaction, the reaction mixture was 2mol / L NaOH solution was adjusted to pH 10, evaporated to dryness under reduced pressure, water was added q.s. ultrasonic, extracted once with ethyl acetate, the aqueous layer was retained, then 2mol / L HCl aqueous layer adjusted to pH 2, extracted three times with ethyl acetate, the organic solvent under reduced rotation, i.e., to give 1 - ([5-bromo-2- (trifluoromethoxy) phenyl] amino} carbonyl) cyclopropanecarboxylic acid acid, about 0.8g, 35% yield; | |
| 35% | Under nitrogen atmosphere, 2.2 mL of anhydrous triethylamine was added dropwise to a solution of 2 g (15.4 mmol) of 1,1-cyclopropanedicarboxylic acid in dichloromethane, and the mixture was stirred for 30 min in an ice bath and then 1.2 mL SOCl2 in dichloromethane,After the addition was complete, the mixture was stirred for 2h, and then 3.5g (13.9mmol) of <strong>[886762-08-9]5-bromo-2-trifluoromethoxyaniline</strong> in dichloromethane was added dropwise to the reaction mixture. After the addition was completed, stirring was continued for 2h. The reaction solution was then adjusted to pH 10 with 2 mol / L NaOH solution, evaporated to dryness under reduced pressure, sonicated with appropriate amount of water, extracted once with ethyl acetate, the aqueous layer was retained,The aqueous layer was further adjusted to pH 2 with 2 mol / L HCl and extracted three times with ethyl acetate.The organic solvent was removed under reduced pressure to give 1 - ([5-bromo-2- (trifluoromethoxy) phenyl] amino} carbonyl) cyclopropanecarboxylic acid, About 0.8g, yield 35%; | |
| General procedure: 1,1-Cyclopropanedicarboxylic acid (5) (12.0 g, 15.4 mmol) was dissolved in anhydrous THF (50 mL). Then triethanolamine (2.0 mL,13.9 mmol) was added to the mixture and the mixture was stirred on the ice-bath for 30 min. SOCl2 (1.2 mL, 16.66 mmol) was then added. Stirring was continued for 2h, a solution of 3,5-dimethylaniline 6 (3.6 g, 15.4 mmol) in anhydrous THF (10 mL) was added and continued stirring for 2h, after that, the ice bath was removed, and the mixture was stirred at room temperature overnight. After the completion of the reaction, the mixture was filtered and concentrated in vacuo. The residues was purified by silica gel flash chromatography (PE/AcOEt = 5:1) to yield 7 as white solid (0.8 g, 30.7%). |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| General procedure: 1,1-Cyclopropanedicarboxylic acid (5) (12.0 g, 15.4 mmol) was dissolved in anhydrous THF (50 mL). Then triethanolamine (2.0 mL,13.9 mmol) was added to the mixture and the mixture was stirred on the ice-bath for 30 min. SOCl2 (1.2 mL, 16.66 mmol) was then added. Stirring was continued for 2h, a solution of 3,5-dimethylaniline 6 (3.6 g, 15.4 mmol) in anhydrous THF (10 mL) was added and continued stirring for 2h, after that, the ice bath was removed, and the mixture was stirred at room temperature overnight. After the completion of the reaction, the mixture was filtered and concentrated in vacuo. The residues was purified by silica gel flash chromatography (PE/AcOEt = 5:1) to yield 7 as white solid (0.8 g, 30.7%). |

A109837 [5802-65-3]
Cyclopentane-1,1-dicarboxylic acid
Similarity: 0.88

A208996 [14590-53-5]
(S)-2,2-Dimethylcyclopropanecarboxylic acid
Similarity: 0.84

A243676 [15641-58-4]
2,2,3,3-Tetramethylcyclopropanecarboxylic acid
Similarity: 0.84

A427430 [75885-59-5]
2,2-Dimethylcyclopropanecarboxylic acid
Similarity: 0.84

A441030 [60629-92-7]
[1,1'-Bi(cyclopropane)]-1-carboxylic acid
Similarity: 0.84

A109837 [5802-65-3]
Cyclopentane-1,1-dicarboxylic acid
Similarity: 0.88

A243676 [15641-58-4]
2,2,3,3-Tetramethylcyclopropanecarboxylic acid
Similarity: 0.84

A427430 [75885-59-5]
2,2-Dimethylcyclopropanecarboxylic acid
Similarity: 0.84