Zhang, Pengfei published the artcileSynthesis, crystal structure and quantum chemistry calculation of two novel compounds derived from amino-phenol, Synthetic Route of 4551-69-3, the publication is Asian Journal of Chemistry (2014), 26(18), 6176-6184, database is CAplus.
Two novel compounds [(Z)-3-(2-hydroxy-4-methylphenylimino)indolin-2-one][methanol] (A) and 4-[(Z)-(3-hydroxy-4-methoxyphenylimino)(phenyl)methyl]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one (B) derived from aminophenol were synthesized and characterized by IR spectroscopy, elemental anal. and X-ray diffraction single-crystal anal. Compound A crystallized in monoclinic space group P21/c with a = 15.6637 (12) °, b = 12.3527 (9) °, c = 7.4461 (6) °, α = 90°, β = 100.9460 (10)°, γ = 90°, V = 1414.53 (19) nm3, Z = 4, F (000) = 600, S = 1.055, R1 = 0392, wR2 = 0.0967. Compound B crystallized in triclinic, space group P-1 with a = 8.8111 (9) °, b = 11.4716 (12) °, c = 11.4947 (14) °, α = 115.376 (2)°, β = 99.5470 (10)°, γ = 97.6320 (10)°, V = 1007.74 (19) nm3, Z = 2, F (000) = 420, S = 1.046, R1 = 0.0643, wR2 = 0.1479. Theor. studies of compounds A and B were carried out by d. functional theory B3LYP method. The results showed that N (1), O (1) and O (2) of compound A and N (3), O (1) and O (2) of compound B were major active sites. Furthermore, N (1) in compound A was preferentially attacked by nucleophilic, followed by the N (3) in compound B. The theor. studies showed that compound A may have higher biol. activity, such as anti-proliferative activity, compared with compound B. The result might be because that compound A was Schiff base and compound B showed proton transfer and tautomerism.
Asian Journal of Chemistry published new progress about 4551-69-3. 4551-69-3 belongs to pyrazoles-derivatives, auxiliary class Benzenes, name is 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, and the molecular formula is C44H28ClFeN4, Synthetic Route of 4551-69-3.
Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics