Structure of 5841-63-4
*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. : | 5841-63-4 |
Formula : | C9H7NO3 |
M.W : | 177.16 |
SMILES Code : | O=C(N1)OC(C2=CC=CC=C2)C1=O |
MDL No. : | MFCD00068876 |
InChI Key : | SBYYYVAMWBVIIX-UHFFFAOYSA-N |
Pubchem ID : | 84042 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 |
Num. heavy atoms | 13 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.11 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 47.5 |
TPSA ? Topological Polar Surface Area: Calculated from |
55.4 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.01 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.09 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.29 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.18 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.25 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.76 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.9 |
Solubility | 2.23 mg/ml ; 0.0126 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.85 |
Solubility | 2.53 mg/ml ; 0.0143 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.56 |
Solubility | 0.483 mg/ml ; 0.00273 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 |
-6.61 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) |
2.26 |
* 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 |
---|---|---|
In sodium hydroxide; water; acetic acid; | EXAMPLE 115 5-Phenyloxazolidine-2,4-dione 5-Hydroxy-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione (0.7 g.) is dissolved in 15 ml. of 1 N sodium hydroxide, stirred at room temperature for 15 minutes, extracted with ethyl acetate, made slightly acidic with about 1 ml. of glacial acetic acid, and extracted with 25 ml. of ethyl acetate. The latter ethyl acetate extract is back washed with about 6.5 ml. of water, filtered over a bed of anhydrous magnesium sulfate and evaporated to yield 5-phenyloxazolidine-2,4-dione. By the same procedure, the other pyrimidintriones of the preceding Example are converted to: 5-(2-methoxyphenyl)oxazolidine-2,4-dione; 5-(2-ethoxyphenyl)oxazolidine-2,4-dione; 5-(5-fluoro-2-methoxyphenyl)oxazolidine-2,4-dione; 5-(5-chloro-2-methoxyphenyl)oxazolidine)-2,4-dione; 5-(2-methylphenyl)oxazolidine-2,4-dione; and 5-(2-fluorophenyl)oxazolidine-2,4-dione. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 78 5-Phenyloxazolidine-2,4-dione By the procedure of Example 3, except that a reaction time of 16 hours at room temperature was used following cold perfusion with phosgene, ethyl 1-hydroxy-1-phenylmethanecarboximidate hydrochloride (22 g., 0.102 mole) in 450 ml. of tetrahydrofuran was converted to toluene recrystallized 5-phenyloxazolidine-2,4-dione (10.5 g., m.p. 103-105 C.). |
A633926 [130689-84-8]
5-Methyl-5-phenyloxazolidine-2,4-dione
Similarity: 0.93
A651854 [6622-35-1]
3,5-Dimethyl-5-phenyloxazolidine-2,4-dione
Similarity: 0.89
A260152 [233590-08-4]
5-(4-Hydroxyphenyl)-5-methyloxazolidine-2,4-dione
Similarity: 0.87
A816704 [671777-89-2]
3-Methyl-5-phenyloxazolidin-4-one
Similarity: 0.85
A179827 [89053-48-5]
(S)-3-Methyl-5-phenyloxazolidin-4-one
Similarity: 0.85
A633926 [130689-84-8]
5-Methyl-5-phenyloxazolidine-2,4-dione
Similarity: 0.93
A651854 [6622-35-1]
3,5-Dimethyl-5-phenyloxazolidine-2,4-dione
Similarity: 0.89
A260152 [233590-08-4]
5-(4-Hydroxyphenyl)-5-methyloxazolidine-2,4-dione
Similarity: 0.87
A816704 [671777-89-2]
3-Methyl-5-phenyloxazolidin-4-one
Similarity: 0.85
A179827 [89053-48-5]
(S)-3-Methyl-5-phenyloxazolidin-4-one
Similarity: 0.85
A633926 [130689-84-8]
5-Methyl-5-phenyloxazolidine-2,4-dione
Similarity: 0.93
A651854 [6622-35-1]
3,5-Dimethyl-5-phenyloxazolidine-2,4-dione
Similarity: 0.89
A260152 [233590-08-4]
5-(4-Hydroxyphenyl)-5-methyloxazolidine-2,4-dione
Similarity: 0.87
A816704 [671777-89-2]
3-Methyl-5-phenyloxazolidin-4-one
Similarity: 0.85
A179827 [89053-48-5]
(S)-3-Methyl-5-phenyloxazolidin-4-one
Similarity: 0.85