Vol. 68, No. 4 (2020)
Chem. Pharm. Bull.
401
a Shimadzu IT-TOF MS equipped with an electrospray ioniza- s), 6.99 (2H, d, J=8.4Hz), 7.45 (2H, d, J=8.4Hz), 7.84 (2H,
tion source.
d, J=7.2Hz), 7.89 (2H, d, J=7.2Hz). 13C-NMR (151MHz,
(4-((4-Ethoxyphenyl)diazenyl)phenyl)methanol (3) To a CDCl3) δ: 10.45, 22.47, 64.79, 69.79, 114.67, 122.68, 124.69,
solution of 4-(4-hydroxyphenyl)azobenzyl alcohol (1, 57.1mg, 127.38, 143.07, 146.78, 152.16, 161.67.; HR-MS (ESI) m/z:
0.250mmol) in N,N-dimethylformamide (DMF) (0.5mL) [M+H]+ Calcd. for C16H19N2O2, 271.1441. Found, 271.1434.
were added K2CO3 (69.1mg, 0.500mmol) and iodoethane
(4-((4-(2-(Dimethylamino)ethoxy)phenyl)diazenyl)phe-
(22.2 µL, 0.275mmol) at room temperature, and the mixture nyl)methanol (6) To a solution of 4-(4-hydroxyphenyl)-
was warmed to 70°C. After being stirred for 4h, the reaction azobenzyl alcohol (1, 113mg, 0.499mmol) and K2CO3
mixture was diluted with EtOAc/n-hexane (1:3), and washed (1.43g, 10.3mmol) in acetone/water (9:1, 5mL) were
successively with 1M HCl and brine. The organic layer was added 2-(dimethylamino)ethyl chloride hydrochloride (262mg,
dried over Na2SO4 and concentrated in vacuo to give a crude 1.82mmol) and K2CO3 (390mg, 2.82mmol) at 0°C, and the
product, which was purified by flash column chromatography mixture was stirred at the same temperature for 30min. Then,
on silica gel (50% EtOAc in n-hexane) to give title compound the mixture was refluxed for 2h. After cooling to room tem-
1
3 (44.1mg, 69%) as an orange solid. mp 126–128°C; H-NMR perature, the solution was filtered, and the filtrate was con-
(600MHz, CDCl3) δ: 1.45 (2H, t, J=7.8Hz), 2.03 (1H, brs, centrated in vacuo. To the residue was added Et2O, and the
1H), 4.10 (2H, q, J=7.8Hz, 2H), 4.74 (2H, s), 6.99 (2H, d, suspension was filtered to afford the title compound 6 (102mg,
1
J=8.4Hz), 7.46 (2H, d, J=8.4Hz), 7.85 (2H, d, J=6.6Hz), 68%) as an orange solid. mp 142–144°C; H-NMR (600MHz,
7.90 (2H, d, J=6.6Hz). 13C-NMR (151MHz, CDCl3) δ: 14.72, DMSO-d6) δ: 2.19 (6H, s), 2.61 (2H, t, J=6.0Hz), 4.11 (2H, t,
63.81, 64.85, 114.66, 122.71, 124.72, 127.41, 143.08, 146.83, J=6.0Hz), 4.55 (2H, s), 5.35 (1H, s), 7.09 (2H, d, J=8.4Hz),
152.20, 161.48. HR-MS (electrospray ionization (ESI)) m/z: 7.46 (2H, d, J=8.4Hz), 7.78 (2H, d, J=7.2Hz), 7.83 (2H,
[M+H]+ Calcd for C15H17N2O2, 257.1285. Found, 257.1276.
d, J=7.2Hz). 13C-NMR (151MHz, DMSO-d6) δ: 45.54,
(4-((4-n-Propylphenyl)diazenyl)phenyl)methanol (4) To 57.56, 62.45, 66.27, 115.05, 122.18, 124.44, 127.08, 145.65,
a
solution of 4-(4-hydroxyphenyl)azobenzyl alcohol (1, 146.09, 150.89, 161.15. HR-MS (ESI) m/z: [M+H]+ Calcd for
57.1mg, 0.250mmol) in DMF (0.5mL) were added C17H22N3O2, 300.1707. Found, 300.1714.
K2CO3 (69.1mg, 0.500mmol) and 1-iodopropane (26.8µL, 4-((4-(Acetoxymethyl)phenyl)diazenyl)phenyl
0.276mmol) at room temperature, and the mixture was (7) To solution of 4-(4-hydroxyphenyl)azobenzyl al-
Acetate
a
warmed to 70°C. After being stirred for 4h, the reaction cohol (1, 50.0mg, 0.219mmol) in pyridine (2.2mL) were
mixture was diluted with EtOAc/n-hexane (1:3), and washed added Et3N (61.4µL, 0.441mmol), N,N-dimethyl-4-amino-
successively with 1M HCl and brine. The organic layer was pyridine (13.5mg, 0.111mmol) and acetic anhydride (23.0µL,
dried over Na2SO4 and concentrated in vacuo to give a crude 0.243mmol) at 0°C, and the mixture was gradually warmed
product, which was purified by flash column chromatography to room temperature. After being stirred for 6h, the reaction
on silica gel (50% EtOAc in n-hexane) to give title compound mixture was diluted with EtOAc, and washed successively
1
4 (44.7mg, 66%) as an orange solid. mp 130°C; H-NMR with 1M HCl and brine. The organic layer was dried over
(600MHz, CDCl3) δ: 1.05 (3H, t, J=6.6Hz), 1.84 (2H, sextet, Na2SO4 and concentrated in vacuo to give a crude product,
J=6.6Hz), 2.16 (1H, brs), 3.98 (2H, t, J=6.6Hz), 4.72 (2H, which was purified by flash column chromatography on
silica gel (5–20% EtOAc in n-hexane) to give title compound
1
7 (11.6mg, 17%) as an orange solid. mp 100–102°C; H-NMR
(600MHz, CDCl3) δ: 2.07 (3H, s), 2.27 (3H, s), 5.11–4.96 (2H,
Table 1. E/Z Ratio of Compounds 9 and 10
m), 7.18 (2H, d, J=8.4Hz), 7.43 (2H, d, J=8.4Hz), 7.83 (2H,
E/Z-Area ratio
d, J=6.6Hz), 7.89 (2H, d, J=6.6Hz). 13C-NMR (151MHz,
E-Isomer
Z-Isomer
CDCl3) δ: 20.98, 21.16, 65.69, 122.23, 124.10, 123.02, 128.76,
138.85, 150.17, 152.23,152.71, 169.10, 170.79. HR-MS (ESI)
m/z: [M+H]+ Calcd for C17H17N2O4, 313.1183. Found,
313.1189.
(E)-9 Nature
89%
13%
28%
94%
11%
32%
11%
87%
72%
6%
(Z)-9 365nm 3min
(Z)-9 37°C 16h
(E)-10 Nature
(4-((1,6-Difluro-4-methoxyphenyl)diazenyl)-3,5-difluo-
(Z)-10 365nm 3min
(Z)-10 37°C 16h
89%
68%
rophenyl)methanol (10; E/Z-Isomer) To
a solution of
(4-amino-3,5-difluorophenyl)methanol (32.7mg, 0.205mmol)
Fig. 5. Binding Affinity of Each E/Z-Isomer of Compounds 9 and 10 to ERα as Examined by FP Assay