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CAS No. : | 1624602-30-7 | MDL No. : | MFCD28502093 |
Formula : | C19H16ClN5O6S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PDQVZPPIHADUOO-UHFFFAOYSA-N |
M.W : | 477.88 | Pubchem ID : | 73442847 |
Synonyms : |
|
Chemical Name : | 7-Chloro-4-(4-((2,4-dinitrophenyl)sulfonyl)piperazin-1-yl)quinoline |
Num. heavy atoms : | 32 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.21 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 128.47 |
TPSA : | 153.53 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.93 cm/s |
Log Po/w (iLOGP) : | 1.85 |
Log Po/w (XLOGP3) : | 3.22 |
Log Po/w (WLOGP) : | 3.53 |
Log Po/w (MLOGP) : | 0.7 |
Log Po/w (SILICOS-IT) : | -1.9 |
Consensus Log Po/w : | 1.48 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.87 |
Solubility : | 0.00642 mg/ml ; 0.0000134 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.12 |
Solubility : | 0.000365 mg/ml ; 0.000000764 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -5.15 |
Solubility : | 0.00341 mg/ml ; 0.00000714 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.41 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
68% | With triethylamine In tetrahydrofuran at 5℃; Inert atmosphere; Cooling with ice; | General synthesis of 7-substituted-4-(4-(alkyl/aryl/heteroalkylsulfonyl)piperazin-1-yl)qumoline (1-14) (Table I) General procedure: [00239] To a solution of compound 7-substituted-4-piperazin-1 -yl-quinoline (3.20 mmol) in anhydrous THF (25 mL) under a nitrogen atmosphere was added triethylamine (0.44 mL, 3.20 mmol). The mixture was cooled to below 0 °C. Alkyl/aryl/heteroalkyI sulfonyl chloride (3.20 mmol) was added slowly, keeping the temperature below 5 °C, and the reaction was stirred in an ice bath for 1 h. After dilution with saturated NaHC03 solution (20 mL), the reaction was extracted with ether (2X). The organic extracts were dried over Na2S04, filtered and evaporated to leave crude compound. The crude product was purified through chromatography on silica gel, eluting with chloroform-methanol. 7-Chloro-4-(4-(2,4-dinitrophenylsulfonyl)piperazin-1-yl)quinoline (1) VR-23[00240] Yellow solid; 68% yield; mp 238-240 °C; IR (KBr, cm"1 ): 1 174.3 (S02); 1 H NMR (500 MHz, CDCI3): δ 3.33 (s, 4H, N(CH2CH2)2N-Ar), 3.69 (s, 4H, N(CH2CH2)2N-Ar), 6.89-6.90 (d, J = 5.0 Hz, H, Ar-H), 7.46-7.48 (d, J = 10.0 Hz, 1 H, Ar-H), 7.87-7.89 (d, J = 10.0 Hz, 1 H, Ar-H), 8.09-8.10 (d, J = 5.0 Hz, 1 H, Ar-H), 8.31 - 8.33 (d, J = 10.0 Hz, 1 H, Ar-H), 8.55 (s, 1 H, Ar-H), 8.57-8.59 (d, J = 5.0 Hz, 1 H, Ar- H), 8.78-8.79 (d, J = 5.0 Hz, 1 H, Ar-H); 13C NMR (CDCI3): δ 46.19, 51.93, 109.67, 1 19.91 , 121.71 , 124.36, 126.20, 126.89, 129.24, 132.78, 135.36, 137.10, 140.51 , 150.18, 151.99, 155.85, 159.75; ES-MS m/z 479 [M+H]+; Anal.Calcd for dgHieCINgOeS: C, 47.75; H, 3.37; N, 14.66; found: C, 47.77; H, 3.39; N, 14.63. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine / 7 h / 80 - 140 °C 2: triethylamine / tetrahydrofuran / 5 °C / Inert atmosphere; Cooling with ice |