4,5-bis(4-dimethylaminophenyl)-2-(3,5-dimethoxy-4-hydroxyphenyl)imidazole CAS#: 1886-13-1; 凯望编码 (ChemWhat Code): 1417226

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名4,5-bis(4-dimethylaminophenyl)-2-(3,5-dimethoxy-4-hydroxyphenyl)imidazole
IUPAC Name4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethoxyphenol 
分子结构Structure of 4,5-bis(4-dimethylaminophenyl)-2-(3,5-dimethoxy-4-hydroxyphenyl)imidazole CAS 1886-13-1
CAS编号 1886-13-1
别名Photosensitizer-1
1886-13-1
4,5-bis(4-dimethylaminophenyl)-2-(3,5-dimethoxy-4-hydroxyphenyl)imidazole
4-[4,5-Bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethoxyphenol
phenol, 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,6-dimethoxy-
4-{4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl}-2,6-dimethoxyphenol
SCHEMBL175592
SZXKSDXHODZTFS-UHFFFAOYSA-N
AMY41390
EX-A4874
HY-D1293
CS-0163526
分子式C27H30N4O3
分子量458.6
InChIInChI=1S/C27H30N4O3/c1-30(2)20-11-7-17(8-12-20)24-25(18-9-13-21(14-10-18)31(3)4)29-27(28-24)19-15-22(33-5)26(32)23(16-19)34-6/h7-16,32H,1-6H3,(H,28,29)
InChI KeySZXKSDXHODZTFS-UHFFFAOYSA-N 
Isomeric SMILESCN(C)C1=CC=C(C=C1)C2=C(N=C(N2)C3=CC(=C(C(=C3)OC)O)OC)C4=CC=C(C=C4)N(C)C
Patent Information
Patent IDTitlePublication Date
EP699905Leuco dye coating compositions1996
US4166763Analysis of lactic acid or lactate using lactate oxidase1979

Physical Data

AppearanceWhite to off-white powder
Melting Point, °C
262 – 263

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6400
Chemical shiftsSpectrum13Cdimethylsulfoxide-d6100.6
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Band assignment, Spectrum1,4-dioxane315
Band assignment, Spectrumtetrahydrofuran317
Band assignment, Spectrumdichloromethane318
Band assignment, Spectrumdimethyl sulfoxide318
Band assignment, Spectrummethanol320

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 4,5-bis(4-dimethylaminophenyl)-2-(3,5-dimethoxy-4-hydroxyphenyl)imidazole CAS 1886-13-1
Route of Synthesis (ROS) of 4,5-bis(4-dimethylaminophenyl)-2-(3,5-dimethoxy-4-hydroxyphenyl)imidazole CAS 1886-13-1
ConditionsYield
With ammonium acetate; glacial acetic acid In ethyl acetate for 6h; Reflux;

Experimental Procedure
Syringaldehyde (3.07 g, 16.87 mmol), 1,2-Bis(4-Dimethylaminophenyl)-1,2-Ethanedione (5.00 g, 16.87 mmol) and NH4OAc (6.50 g,84.35 mmol) were dissolved in 150 mL glacial acetic acid, followed byrefluxing for 6 h. The reaction mixture was poured to ice-water andammonia was added to neutralize the mixture. 500 mL ethyl acetate wasadded to extract the crude product. The organic phase was dried withanhydrous MgSO4, and the solvent was removed under reduced pressure.The resulting crude product was purified via column chromatography(silica gel, pure ethyl acetate), given the pure product as a whitesolid: yield (4.5 g, 58%). 1H NMR (400 MHz, DMSO-d6): δ 12.10 (s, 1H,NH), 8.53 (s, 1H, OH), 7.28-7.41 (m, 6H, ArH), 6.70-6.72 (m, 4H, ArH),3.84 (s, 6H, OCH3), 2.91 (s, 12H, N(CH3) 2) ppm. 13C NMR (100.6 MHz,DMSO-d6): δ 148.6, 145.2, 136.1, 129.5, 128.1, 124.4, 121.8, 112.5,103.1, 56.5, 19.0. HRMS-EI m/z: calcd for C27H30N4O3 + H+: 459.2396;measured: 459.2374. CCDC: 2130100.		58%

Safety and Hazards

No data available

Other Data

TransportationStore at -20°C for long time, in container tightly sealed; Protect from light.
HS Code
StorageStore at -20°C for long time, in container tightly sealed; Protect from light.
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
分子量458.56
logP5.706
HBA4
HBD2
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)73.85
Rotatable Bond (RotB)7
Matching Veber Rules2
Quantitative Results
1 of 2Comment (Pharmacological Data)Bioactivities present
ReferenceLeuco dye coating compositions
2 of 2Comment (Pharmacological Data)Bioactivities present
ReferenceUsing the analysis element and dry immunoassy assay method
Use Pattern
4,5-bis(4-dimethylaminophenyl)-2-(3,5-dimethoxy-4-hydroxyphenyl)imidazole CAS:# 1886-13-1, due to the presence of the imidazole ring and aromatic rings, the compound may exhibit photosensitive properties, undergoing chemical reactions upon exposure to light. This property suggests potential applications in photosensitive materials or photonic devices.

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