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. 2016 Jun 23;59(14):6739–6752. doi: 10.1021/acs.jmedchem.6b00342

Table 2. LogD7.4 Values (n-Octanol/Water) for the Triapine Derivatives [25 °C, pH = 7.40, 10 mM 4-(2-Hydroxyethyl)-1-piperazineethanesulfonic Acid (HEPES) and I = 0.10 M (KCl)].

  λmax (nm) (water) λmax (nm) (n-octanol) logD7.4 SD logP predicted with Chemdraw
Triapine 360 376 0.85a   –0.02
H2NNHMe 360 372 1.20 0.03 0.50
H2NNMe2 362 374 1.30b   0.88
MeHNNH2 386 396 1.40 0.10 0.28
MeHNNHMe 384 392 2.03 0.10 0.80
MeHNNMe2 386 394 2.10 0.01 1.18
Me2NNH2 348 364 1.21 0.02 1.07
Me2NNHMe 350 364 1.86 0.01 1.59
Me2NNMe2 352 372 1.52 0.03 1.97
a

Value is taken from ref (30).

b

Value is taken from ref (31).