Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 100491-29-0 | MDL No. : | MFCD01863285 |
Formula : | C17H10ClF3N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JLSXYCZRMYCIMY-UHFFFAOYSA-N |
M.W : | 382.72 | Pubchem ID : | 1268243 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 88.31 |
TPSA : | 61.19 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 3.18 |
Log Po/w (XLOGP3) : | 4.05 |
Log Po/w (WLOGP) : | 4.89 |
Log Po/w (MLOGP) : | 3.54 |
Log Po/w (SILICOS-IT) : | 4.73 |
Consensus Log Po/w : | 4.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.96 |
Solubility : | 0.00424 mg/ml ; 0.0000111 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.04 |
Solubility : | 0.0035 mg/ml ; 0.00000914 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.8 |
Solubility : | 0.0000608 mg/ml ; 0.000000159 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.67 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280 | UN#: | N/A |
Hazard Statements: | H317 | Packing Group: | N/A |
GHS Pictogram: |
* 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 |
---|---|---|
72.2% | With trichlorophosphate In diethyl ether; chloroform; water; N,N-dimethyl-formamide | (1) Into 4 ml of N,N-dimethylformamide was dropped 250 mg of phosphorus oxychloride with ice-cooling, and 200 mg of ethyl 2-[2-(2,4-difluorophenylamino)-5-fluoro-6-methoxynicotinoyl]acetate was added thereto after stirring at the same temperature for 10 minutes. The resulting mixture was subjected to reaction at 50° to 60° C. for 3.5 hours. The reaction mixture was poured into 50 ml of iced water, and 20 ml of chloroform was added thereto, after which the organic layer was separated, washed with 20 ml of water, and then dried over anhydrous magnesium sulfate. The solvent was removed by distillation under reduced pressure, and to the residue thus obtained was added 5 ml of diethyl ether, after which crystals were collected by filtration to obtain 150 mg (yield 72.2percent) of ethyl 7-chloro-6-fluoro-1-(2,4-difluorophenyl)-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylate having a melting point of 217°-220° C. This was recrystallized from an acetone-methanol mixture (1:1 by volume) to obtain crystals having a melting point of 219°-221° C. Elementary analysis values for C17 H10 N2 O3 ClF3: Calcd. (percent): C, 53.35; H, 2.63; N, 7.32. Found (percent): C, 53.61; H, 2.47; N, 6.96. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
8 g | With sodium hydride In tetrahydrofuran for 1.5 h; Inert atmosphere; Reflux | A 60percent sodium hydride in oil suspension (1.73 g) was slowly added with stirring to a cold solution of nicotinylacrylate (5) (16.5 g) in THF (200 mL). The mixture was refluxed with stirring under nitrogen for 1.5 h, cooled, washed with water and dried yielding 8 g of (6). m.p.=210-212° C. |
[ 96568-07-9 ]
Ethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
Similarity: 0.86
[ 118803-81-9 ]
1-Ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid nicotinic acid salt
Similarity: 0.71
[ 71083-06-2 ]
Ethyl 8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.66
[ 105404-65-7 ]
Ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.65
[ 79660-46-1 ]
Ethyl 6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.65
[ 98105-79-4 ]
7-Chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Similarity: 0.63
[ 740081-22-5 ]
4-((3-Chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl acetate
Similarity: 0.57
[ 17737-65-4 ]
2-(3-Chloro-2-methylanilino)pyridine-3-carboxylic acid
Similarity: 0.56
[ 231278-84-5 ]
5-(4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)quinazolin-6-yl)furan-2-carbaldehyde
Similarity: 0.55
[ 96568-07-9 ]
Ethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
Similarity: 0.86
[ 98105-79-4 ]
7-Chloro-6-fluoro-1-(4-fluorophenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Similarity: 0.63
[ 86393-33-1 ]
7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Similarity: 0.61
[ 740081-22-5 ]
4-((3-Chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl acetate
Similarity: 0.57
[ 127199-27-3 ]
8-Chloro-6,7-difluoro-1-((1R,2S)-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Similarity: 0.57
[ 96568-07-9 ]
Ethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
Similarity: 0.86
[ 71083-06-2 ]
Ethyl 8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.66
[ 105404-65-7 ]
Ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.65
[ 79660-46-1 ]
Ethyl 6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.65
[ 98349-25-8 ]
Ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.64
[ 96568-07-9 ]
Ethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
Similarity: 0.86
[ 118803-81-9 ]
1-Ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid nicotinic acid salt
Similarity: 0.71
[ 71083-06-2 ]
Ethyl 8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.66
[ 105404-65-7 ]
Ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.65
[ 79660-46-1 ]
Ethyl 6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.65
[ 96568-07-9 ]
Ethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
Similarity: 0.86
[ 5174-90-3 ]
Ethyl 2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
Similarity: 0.56
[ 5175-14-4 ]
2-Oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylic acid
Similarity: 0.50