UCSF

ZINC19365688

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) -0.57 0.32 -113.28 5 2 2 44 104.197 4
Hi High (pH 8-9.5) 1.31 4.66 -47.92 1 4 -1 73 194.21 3
Mid Mid (pH 6-8) -0.57 -1.1 -41.45 4 2 1 40 103.189 4
Mid Mid (pH 6-8) -0.57 -0.07 -35.51 4 2 1 43 103.189 4

Vendor Notes

Note Type Comments Provided By
BP [°C] 147 - 150 Acros Organics
Boiling_Point 147-150? Alfa-Aesar
Boiling_Point 147-150° Alfa-Aesar
Hazard F: Highly flammable Acros Organics
Hazard F: Highly flammable; C: Corrosive Acros Organics
H phrase H318: Causes serious eye damage Acros Organics
H phrase H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage; H225: Highly flammable liquid and vapor Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r Acros Organics
R phrase R11: Highly flammable. Acros Organics
R phrase R11: Highly flammable.; R34: Causes burns. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking.; S25: Avoid contact with eyes.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.