UCSF

ZINC02041067

Annotations

Vendors

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) 1.99 5.16 -33.98 2 1 1 17 130.255 4

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 1.984 Bitter DB
Mp [°C] 77 Acros Organics
Melting_Point 77? Alfa-Aesar
Melting_Point 77° Alfa-Aesar
BP [°C] 137 - 139 Acros Organics
Boiling_Point 137-139? Alfa-Aesar
Boiling_Point 137-139° Alfa-Aesar
BP 139 TCI
Hazard C: Corrosive Acros Organics
H phrase H314: Causes severe skin burns and eye damage Acros Organics
H phrase H314: Causes severe skin burns and eye damage; H301: Toxic if swallowed; H226: 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 R10: Flammable. Acros Organics
R phrase R10: Flammable.; R22: Harmful if swallowed.; 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.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the Acros Organics

Activity (Go SEA)

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