Structure of 20101-92-2
*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. : | 20101-92-2 |
Formula : | C8H8ClNO |
M.W : | 169.61 |
SMILES Code : | O=C(N)CC1=CC=C(Cl)C=C1 |
MDL No. : | MFCD02380705 |
Boiling Point : | No data available |
InChI Key : | BFYGROHYLCZLGS-UHFFFAOYSA-N |
Pubchem ID : | 643286 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H317 |
Precautionary Statements: | P280 |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.12 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 1.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 44.13 |
TPSA ? Topological Polar Surface Area: Calculated from |
43.09 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.43 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.47 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.37 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.84 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.94 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.61 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.09 |
Solubility | 1.38 mg/ml ; 0.00814 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.98 |
Solubility | 1.77 mg/ml ; 0.0104 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.0 |
Solubility | 0.169 mg/ml ; 0.000998 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) |
Yes |
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 |
-6.29 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) |
1.09 |
* 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 |
---|---|---|
100% | With Acetaldehyde oxime; In methanol; at 65℃; for 4h; | General procedure: A typical reaction was carried out in a 10 mL flask. Benzonitrile (2 mmol), CuII-4 A (0.2 g), acetaldoxime (6 mmol) and MeOH (4 mL) were stirred at 65 C for 4 h. The solid was filtered, washed with MeOH and the filtrate evaporated. The residue was subjected to GC-MS analysis and NMR spectroscopy. The filtered catalyst can be recycled after drying at about 150 C for 1 h. |
96% | With [ruthenium(II)(eta6-1-methyl-4-isopropyl-benzene)(chloride)(mu-chloride)]2; water; 1-benzyl-1-azonia-3,5-diaza-7-phosphaadamantyl chloride; for 1h;Schlenk technique; Reflux; Green chemistry;Catalytic behavior; | General procedure: In a Schlenk-tube of approximately 12 mL volume, 0.05 mmol Ru(II)-precursor (1, 2 or RuCl3×3H2O) and 0.15 mmol phosphine ligand were dissolved in 3 mL water. This was followed by addition of 1 mmol nitrile. The tube was equipped with a reflux condenser and then immersed to an oil bath of 108-110 C temperature. The reaction mixture was stirred magnetically under reflux on air. In case of aliphatic nitriles heavy-walled closed reaction tubes of 5 mL volume were used. At the end of the reaction (or at other appropriate reaction times) 50 muL samples were withdrawn from the hot reaction mixture and these were extracted with 3×2 mL dichloromethane. A 1.5 mL portion of the combined organic phases was passed through a plug of unhydrous MgSO4 and the resulting clear solution was analysed by gas chromatography. |
90% | With sodium azide; water; at 90℃; for 8h; | General procedure: To an aqueous mixture of nitrile (1 mmol) in water (7 mL) was added NaN3 (0.1 mmol, 0.0065 g), then the reaction mixture was stirred vigorously in an oil bath preset at 90 C for the appropriate time as mentioned in Table 1. After completion of the reaction (monitoredby TLC), the reaction mixture was cooled and the precipitated-outsolid was filtered and washed with water (3 × 5 mL) to give the pure product. The products were identified by their 1H NMR spectra and their physical data (m.p.) were compared with those described in the literature. Spectral data for the selected compound are as follows. |
80% | With water; In ethanol; at 50 - 60℃; for 2.5h; | General procedure: Amberlyst A26 OH (0.11 g) was added to a suspension ofthe nitrile (1 mmol) in EtOH-H2O (0.5 mL). The reactionmixture was stirred at 50-60 C, and the progress of thereaction was followed by TLC. After the completion ofreaction, the mixture was diluted with acetone or EtOAc andfiltered to remove the catalyst. The desired products wereisolated by evaporation of the EtOAc or addition of H2O and filtration of the precipitate. |
A358181 [5467-71-0]
2-Amino-1-(4-chlorophenyl)ethanone hydrochloride
Similarity: 0.81
A358181 [5467-71-0]
2-Amino-1-(4-chlorophenyl)ethanone hydrochloride
Similarity: 0.81
A195633 [1141-23-7]
5-Amino-3-(4-chlorophenyl)-5-oxopentanoic acid
Similarity: 0.77
A171443 [22518-27-0]
4-(4-Chlorophenyl)pyrrolidin-2-one
Similarity: 0.76
A358181 [5467-71-0]
2-Amino-1-(4-chlorophenyl)ethanone hydrochloride
Similarity: 0.81
A195633 [1141-23-7]
5-Amino-3-(4-chlorophenyl)-5-oxopentanoic acid
Similarity: 0.77