Structure of 101258-16-6
*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. : | 101258-16-6 |
Formula : | C5H6N2OS |
M.W : | 142.18 |
SMILES Code : | C1=C(N=C(S1)N)C(=O)C |
MDL No. : | MFCD06090850 |
InChI Key : | XLYLXMPLFPQUDL-UHFFFAOYSA-N |
Pubchem ID : | 3111964 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H332-H335 |
Precautionary Statements: | P261-P280-P305+P351+P338 |
Num. heavy atoms | 9 |
Num. arom. heavy atoms | 5 |
Fraction Csp3 | 0.2 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 36.71 |
TPSA ? Topological Polar Surface Area: Calculated from |
84.22 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.33 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.62 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.94 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-0.77 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.66 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.76 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.46 |
Solubility | 4.96 mg/ml ; 0.0349 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.96 |
Solubility | 1.55 mg/ml ; 0.0109 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.25 |
Solubility | 8.07 mg/ml ; 0.0568 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 |
-6.73 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) |
2.25 |
* 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 |
---|---|---|
59% | Stage #1: With trifluoroacetic acid In chloroform at 20℃; for 1.5 h; Stage #2: With sodium hydrogencarbonate In chloroform; water |
Trifluoroacetic acid (5 ml) was added to a solution (10 ml) of the above-produced acetyl compound in chloroform followed by stirring at room temperature for one and a half hour. The reaction solution was concentrated, neutralized with a saturated aqueous solution of sodium hydrogen carbonate and filtered to give 149 mg (yield: 59percent) of the title compound as a white solid.1H-NMR (CDCl3) δ: 2.48 (3H, s), 7.35 (1H, s) ESI-MS (m/e): 143 [M+H]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With ammonium hydroxide In water at 0℃; for 0.25 h; | (1c) 1-(2-Amino-thiazol-4-yl)-ethanone hydrochloride (5.6 g 29.1 mmol) was dissolved in water (15 mL) and cooled in an ice bath. To this was added dropwise 17 N ammonium hydroxide (15 mL, 105 mmol). The resulting mixture was stirred for 15 minutes than filtered and washed with cold water (3*), cold methanol (3*50 mL), ethyl ether (3*10 mL). The precipitate was dried first by passing air through the material and then in vacuo to give 1-(2-amino-thiazol-4-yl)-ethanone as a pale yellow solid (2.6 g, 57percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | at 20℃; for 72 h; | To a solution of thiourea (6.79 g, 89.2 mmol) in absolute ethanol (100 mL) was added 1-chloro-butane-2,3-dione (prepared as described by Bonnema, J. et al., Rec. Trav. Chim. Pays-Bas 1960, 79, 1137) (10.75 g, 89.2 mmol) and the mixture stirred at room temperature for 72 hours. The dark brown suspension was concentrated in vacuo, the residue taken up in water (350 mL), acidified with 1M aqueous hydrochloric acid (20 mL) and extracted with ethyl acetate (2.x.100 mL). The aqueous layer was then neutralized with solid sodium bicarbonate to form a light brown solid which was isolated by filtration. The precipitate was washed with 1:1 hexanes/ether (100 mL), 1:1 hexanes/ethyl acetae (100 mL) and then dried in vacuo over potassium hydroxide to give 1-(2-amino-thiazol-4-yl)-ethanone as a light brown solid (9.91 g, 78percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | at 20℃; | Step 2 1-(2-Aminothiazol-4-yl)ethanone: A mixture of 1-bromobutane-2,3-dione (10.4 g, 63.41 mmol) and thiourea (1.6 g, 21.05 mmol) in EtOH (100 mL) was stirred at room temperature overnight. A solid was collected by filtration. The filter cake was washed with CH2Cl2 (2.x.100 mL) and dried to yield the desired compound, 2.0 g (67percent), as a light yellow solid |
A150987 [40353-62-6]
1-(2-Amino-5-methylthiazol-4-yl)ethanone
Similarity: 0.82
A205611 [36234-66-9]
2-Amino-6,7-dihydrobenzo[d]thiazol-4(5H)-one
Similarity: 0.73
A137364 [1368187-44-3]
1-(5-Methylthiazol-4-yl)ethanone
Similarity: 0.70
A106489 [17583-10-7]
2-Amino-5,6-dihydrobenzo[d]thiazol-7(4H)-one
Similarity: 0.64
A150987 [40353-62-6]
1-(2-Amino-5-methylthiazol-4-yl)ethanone
Similarity: 0.82
A121503 [66659-20-9]
2-(2-Aminothiazol-4-yl)acetic acid hydrochloride
Similarity: 0.74
A150987 [40353-62-6]
1-(2-Amino-5-methylthiazol-4-yl)ethanone
Similarity: 0.82