UCSF

ZINC30690961

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.69 -3.27 -58.48 6 10 -1 184 443.432 2
Hi High (pH 8-9.5) -0.69 0.86 -185.06 5 10 -2 191 442.424 2
Hi High (pH 8-9.5) -0.69 -2.27 -113.48 5 10 -2 187 442.424 2
Mid Mid (pH 6-8) -0.24 0.14 -102.61 6 10 -1 188 443.432 2
Mid Mid (pH 6-8) -1.27 -1.28 -136.03 5 10 -1 185 443.432 2
Mid Mid (pH 6-8) -0.69 -1.21 -59.18 7 10 0 186 444.44 2
Lo Low (pH 4.5-6) -1.42 -0.9 -20.14 7 10 0 182 444.44 1
Lo Low (pH 4.5-6) -1.42 -0.77 -38.37 8 10 1 183 445.448 1

Vendor Notes

Note Type Comments Provided By
Mp [°C] 217 Acros Organics
Melting_Point 220-223? Alfa-Aesar
Melting_Point 220-223° Alfa-Aesar
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H361d: Suspected of damaging the unborn child Acros Organics
P phrase P281: Use personal protective equipment as required Acros Organics
P phrase P281: Use personal protective equipment as required; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and ea Acros Organics
R phrase R36: Irritating to eyes. Acros Organics
R phrase R36: Irritating to eyes.; R63: Possible risk of harm to the unborn child. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )