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. : | 6964-62-1 | MDL No. : | |
Formula : | C23H20N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WEENRMPCSWFMTE-UHFFFAOYSA-N |
M.W : | 340.42 | Pubchem ID : | 248986 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 22 |
Fraction Csp3 : | 0.09 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 107.01 |
TPSA : | 45.15 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.54 cm/s |
Log Po/w (iLOGP) : | 3.47 |
Log Po/w (XLOGP3) : | 5.41 |
Log Po/w (WLOGP) : | 4.94 |
Log Po/w (MLOGP) : | 3.63 |
Log Po/w (SILICOS-IT) : | 4.85 |
Consensus Log Po/w : | 4.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.72 |
Solubility : | 0.000647 mg/ml ; 0.0000019 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.11 |
Solubility : | 0.000262 mg/ml ; 0.00000077 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -8.61 |
Solubility : | 0.00000083 mg/ml ; 0.0000000024 mol/l |
Class : | Poorly soluble |
PAINS : | 1.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
54% | Stage #1: at 20℃; for 0.0833333 h; Stage #2: With pyridine In ethanol at 100℃; for 24 h; |
Aniline (0.465 g, 5.0 mmol) and benzaldehyde (0.53 g, 5.0 mmol) were dissolved in ethanol (10 mL) followed by stirring at room temperature for about 5 minutes. To the mixture, 2-methyl-8-quinolinol (0.795 g, 5.0 mmol) and catalytic pyridine (2 drops) was added and the reaction mixture was refluxed up to 100 °C for about 24 h. The reaction was monitored by TLC (3:2 acetonitrile/water) and LC-MS. Ethanol was removed by rotary evaporation to afford a crude solid, which was purified by flash chromatography using 2percent ethyl acetate in hexane. The column fractions containing the compound were kept overnight in the hood to obtain needle shaped crystals (0.92 g, 54percent). 1H NMR (500 MHz, CDCl3, δ): 7.97 (d, J = 8.4 Hz, 1H), 7.51 (d, J = 8.5 Hz, 1H), 7.48 (m, 2H), 7.31 (m, 2H), 7.24 (m, 3H), 7.10 (m, 2H), 6.67 (m, 1H), 6.63 (m, 2H), 6.12 (d, J = 3.4 Hz, 1H), 4.49 (s, 1H), 2.69 (s, 3H); 13C NMR (125 MHz, CDCl3, δ): 157.3, 148.6, 147.7, 142.8, 137.8, 136.2, 129.3, 128.8, 127.6, 127.4, 125.8, 125.7, 124.2, 122.7, 117.86, 117.78, 113.8, 57.0, 25.1; HRMS-ESI (m/z): [M-C6H6N]+ calcd for C23H20N2O 248.10754, found 248.10762. Anal. Calcd for C23H20N2O: C, 81.15; H, 5.92; N, 8.23. Found: C, 80.88; H, 5.89; N, 8.17. HPLC (Method-B) Rt = 2.770 (>95percent). |
[ 69-44-3 ]
4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol dihydrochloride
Similarity: 0.68
[ 52057-98-4 ]
6-(4-Methoxyphenyl)pyridin-3-amine
Similarity: 0.67
[ 190728-25-7 ]
4-((6,7-Dimethoxyquinolin-4-yl)oxy)aniline
Similarity: 0.66
[ 14510-06-6 ]
8-Hydroxyquinoline-2-carbaldehyde
Similarity: 0.76
[ 1231763-32-8 ]
(8α,9S)-6'-Methoxycinchonan-9-amine trihydrochloride
Similarity: 0.69
[ 69-44-3 ]
4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol dihydrochloride
Similarity: 0.68
[ 14510-06-6 ]
8-Hydroxyquinoline-2-carbaldehyde
Similarity: 0.76