Structure of 16935-34-5
*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. : | 16935-34-5 |
Formula : | C6H10N2O2 |
M.W : | 142.16 |
SMILES Code : | CC(C)C1NC(=O)NC1=O |
MDL No. : | MFCD00022397 |
InChI Key : | PBNUQCWZHRMSMS-UHFFFAOYSA-N |
Pubchem ID : | 103033 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H317 |
Precautionary Statements: | P280 |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.67 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 2.0 |
Molar Refractivity | 43.06 |
TPSA ? Topological Polar Surface Area: Calculated from |
58.2 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.02 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
-0.36 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
-0.91 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-0.15 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.21 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
-0.04 |
Log S (ESOL):? ESOL: Topological method implemented from |
-0.43 |
Solubility | 53.0 mg/ml ; 0.373 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-0.4 |
Solubility | 56.6 mg/ml ; 0.398 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.16 |
Solubility | 9.88 mg/ml ; 0.0695 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 |
-7.42 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 |
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) |
1.85 |
* 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 lithium chloride; In N-methyl-acetamide; | EXAMPLE 9 1,3-Di-(beta-hydroxy-n-propyl)-<strong>[16935-34-5]5-isopropylhydantoin</strong> A mixture of 995.0 g of <strong>[16935-34-5]5-isopropylhydantoin</strong> (7 mols), 2000 ml of dimethylformamide and 14.8 g of lithium chloride is stirred at 50 C. 1220 g of propene oxide (21 mols) are slowly added dropwise over the course of 6 hours. Thereafter the temperature is gradually raised at 70 C. and after a total of 15 hours the reaction mixture is allowed to cool. It is adjusted to pH = 7 with a few drops of 2 N H2 SO4 and the pale yellow solution is filtered. The solution is completely concentrated at 90 C. bath temperature on a rotational evaporator under a waterpump vacuum and is subsequently treated at 90 C./0.1 mm Hg until constant weight is reached. 1654.5 g of a pale yellow highly viscous product (91.7% of theory) are obtained. The product can be purified by vacuum distillation; at 158 C., under 0.08-0.1 mm Hg, 76% of the material employed distil as a colourless oil which slowly crystallises. The infrared spectrum shows, through the absence of NH absorptions and through the presence of very intense OH absorptions at 2.93 mu, that the desired diol has been produced. The proton magnetic resonance spectrum also shows that the resulting product mainly consists of 1,3-di-(beta-hydroxy-n-propyl)-<strong>[16935-34-5]5-isopropylhydantoin</strong>. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In acetonitrile; for 24h;Reflux; | General procedure: A mixture of 9a (3.0 g, 30 mmol), MeI (12.8 g, 90 mmol), and K2CO3 (12.4 g, 90 mmol) in CH3CN (20 mL) was refluxed for 24 h. After the solvent was removed in vacuo, the residue was dissolved in ethyl acetate (50 mL) and then the insoluble solid was filtered off. After the solvent was removed in vacuo, the residue was purified by column chromatography on silica gel to give 1a. The 1,3-dimethylhydantoins 1a-c are known.12-14 |
A446452 [67337-73-9]
5-Isobutylimidazolidine-2,4-dione
Similarity: 0.96
A115122 [699-51-4]
1,3-Diazaspiro[4.4]nonane-2,4-dione
Similarity: 0.92
A385013 [13625-39-3]
1,3,8-Triazaspiro[4.5]decane-2,4-dione
Similarity: 0.88
A123121 [78222-09-0]
1,3,7-Triazaspiro[4.5]decane-2,4-dione
Similarity: 0.86
A448794 [77-71-4]
5,5-Dimethylimidazolidine-2,4-dione
Similarity: 0.85
A446452 [67337-73-9]
5-Isobutylimidazolidine-2,4-dione
Similarity: 0.96
A115122 [699-51-4]
1,3-Diazaspiro[4.4]nonane-2,4-dione
Similarity: 0.92
A385013 [13625-39-3]
1,3,8-Triazaspiro[4.5]decane-2,4-dione
Similarity: 0.88
A123121 [78222-09-0]
1,3,7-Triazaspiro[4.5]decane-2,4-dione
Similarity: 0.86
A448794 [77-71-4]
5,5-Dimethylimidazolidine-2,4-dione
Similarity: 0.85