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. : | 19315-93-6 | MDL No. : | MFCD00239446 |
Formula : | C9H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AQLYZDRHNHZHIS-UHFFFAOYSA-N |
M.W : | 161.16 | Pubchem ID : | 177065 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 46.59 |
TPSA : | 53.09 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.64 cm/s |
Log Po/w (iLOGP) : | 1.22 |
Log Po/w (XLOGP3) : | 0.9 |
Log Po/w (WLOGP) : | 1.23 |
Log Po/w (MLOGP) : | 1.04 |
Log Po/w (SILICOS-IT) : | 2.1 |
Consensus Log Po/w : | 1.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.02 |
Solubility : | 1.53 mg/ml ; 0.00949 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.6 |
Solubility : | 4.05 mg/ml ; 0.0251 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.02 |
Solubility : | 0.153 mg/ml ; 0.000951 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.32 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
98% | Stage #1: With trichlorophosphate In N,N-dimethyl-formamide at 20 - 115℃; for 13 h; Stage #2: With ammonia In water; N,N-dimethyl-formamide |
A solution of 2, 6-quinolinediol 10 (5 g) in POC13 (21 ml) and DMF (3.4 ml) is stirred for 12 h at room temperature, then heated for 1 h at 115 °C. The reaction is poured into water (100 ml) at 0 °C and neutralized with a 32 percent aqueous NH3 solution. The solid obtained by filtration is washed with acetone, and the resulting organic phase is evaporated to give 2-chloro-6-quinolinol 11 as a solid. No further purification is needed. Yield: 98 percent. MS (MH+) : 180. |
96% | With trichlorophosphate In N,N-dimethyl-formamide at 20 - 70℃; | A mixture of 2,6-quinolinediol (10.75 g, 66.7 mmol) was suspended in DMF (24 ml) and phosphorousoxychloride (47.6 g, 333 mmol) was added to the mixture at room-temperature. The temperature increased to 70 °C, the suspension turned into a brown solution that precipitated. Ice (0.5 kg) was added, followed by concentrated ammonia (100 ml). The crystalline product was filtered, washed with water and 11.5 g (96percent) was isolated. |
62% | at 20℃; for 16 h; Cooling with ice | Synthesis of 114 To an N,N-dimethylformamide (20 ml) suspension of 8 (1.16 g, 10 mmol), thionyl chloride (5 g, 42 mmol) was added dropwise under ice cooling and stirring, and the mixture was stirred at room temperature for 16 hours. To the reaction solution, an aqueous saturated sodium hydrogen carbonate solution was added and the solution was extracted with ethyl acetate. The extraction liquid was washed with water and dried, and then the solvent was distilled off under reduced pressure. The residue was purified by silica gel flash column chromatography (eluting solvent: ethyl acetate/n-hexane = 1/4) to obtain 114 (1.12 g, 62percent) as a colorless solid. mp 190-191°C |
[ 84953-72-0 ]
4-Hydroxy-5,6-dimethylpyridin-2(1H)-one
Similarity: 0.88
[ 27037-34-9 ]
4-Hydroxy-7-methoxyquinolin-2(1H)-one
Similarity: 0.84
[ 23478-25-3 ]
N-(3-Hydroxyphenyl)cinnamamide
Similarity: 0.93
[ 84953-72-0 ]
4-Hydroxy-5,6-dimethylpyridin-2(1H)-one
Similarity: 0.88
[ 27037-34-9 ]
4-Hydroxy-7-methoxyquinolin-2(1H)-one
Similarity: 0.84