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CAS No. : | 1395084-25-9 | MDL No. : | MFCD27992062 |
Formula : | C18H17N5O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DZTGIRNXWSZBIM-UHFFFAOYSA-N |
M.W : | 383.42 | Pubchem ID : | 135566899 |
Synonyms : |
|
Chemical Name : | (E)-4-((2-Amino-4-hydroxy-5-methylphenyl)diazenyl)-N-(pyridin-2-yl)benzenesulfonamide |
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.06 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 103.36 |
TPSA : | 138.41 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.64 cm/s |
Log Po/w (iLOGP) : | 1.75 |
Log Po/w (XLOGP3) : | 2.81 |
Log Po/w (WLOGP) : | 4.79 |
Log Po/w (MLOGP) : | 0.83 |
Log Po/w (SILICOS-IT) : | 2.02 |
Consensus Log Po/w : | 2.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.15 |
Solubility : | 0.0271 mg/ml ; 0.0000707 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.37 |
Solubility : | 0.00162 mg/ml ; 0.00000423 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.52 |
Solubility : | 0.000115 mg/ml ; 0.000000301 mol/l |
Class : | Poorly soluble |
PAINS : | 1.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.22 |
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 |
---|---|---|
14% | Stage #1: With hydrogenchloride In methanol; water; acetonitrile at -2 - 0℃; for 0.0833333 h; Stage #2: With isopentyl nitrite In methanol; water; acetonitrile at 0℃; for 0.166667 h; Inert atmosphere Stage #3: With potassium carbonate In methanol; water; acetonitrile at 0 - 5℃; for 1.25 h; Inert atmosphere |
B. Synthesis ofTarget-7: MS0129436To a stirred solution of amine (12 g, 0.048 lmol) in methanol and ACN (1 : 1, 240 mL) was added cone. HC1 (20.4 mL) and stirred at 0 °C to -2 °C for 5 min. Then isoamyl nitrite (6.48mL, 0.553 mol) was added dropwise for 10 min under inert atmosphere and the reaction mixture was stirred at 0°C for 45 min. Meanwhile homogenous solution of 5- aminocresol (5.92 g, 0.0481 mol) and potassium carbonate (33.2 g, 0.24067 mol) in water (500 mL) was prepared. This solution was de-gassed by purging N2 for 15 min and then was added via cannula to the previously prepared diazonium salt solution at 0-5°C and the resulting reaction mixture was stirred at 0-5°C for 1 h. The reaction mixture was then acidified with 1 N HC1 (pH = 6) and the reaction was filtered. Fitrate was extracted with EtOAc (2 x 300mL) and the solid ppt was stirred in isopropyl alcohol for 3 h at room temperature and filtered. The combined organic extracts were distilled under reduced pressure to obtain orange-red crude residue. The solid was purified by columnchromatography (twice) using methanol/DCM to afford target 7 (2.6g, 14percent yield).TLC: 5percent MeOH/DCM, Rf: 0.5)HPLC purity: 98.63percent, IP 10041325Melting point: 217.2°CMass: 383 (M+l) 1HNMR (500MHz, DMSOd6) 5:9.22 (bs, 1H), 8.0(m, 3H), 7.9(d, 2H), 7.72(t, 1H), 7.54 (s, 2H), 7.2 (d, 1H), 6.8 (t, 1H), 2.21 (s, 6H). |