UCSF

ZINC00073686

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) 1.89 6.47 -35.53 2 2 1 20 175.255 2
Hi High (pH 8-9.5) 1.89 3.77 -4.84 1 2 0 19 174.247 2

Vendor Notes

Note Type Comments Provided By
Mp [°C] 131 - 139 Acros Organics
MP 132 TCI
MP 132-134 °C(lit.) Indofine
Purity 97% Fluorochem
Hazard C: Corrosive Acros Organics
PUBCHEM_PATENT_ID EP0037271A1; EP0089055A2; EP0092450A1; EP0105397A1; EP0110813A2; EP0110955A1; EP0110955B1; EP0111090A1; EP0121716A1; EP0182603A2; EP0382533A1; EP0382533B1; EP0400562A1; EP0400562B1; EP0421946B1; EP0437480A1; EP0437480B1; EP0446010A1; EP0446010B1; EP048000 IBM Patent Data
H phrase H318: Causes serious eye damage Acros Organics
H phrase H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage Acros Organics
Target Others Selleck Chemicals
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 R34: Causes burns. 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.; S45: In case of accident or if you feel unwell, seek medical advice immediat Acros Organics

Activity (Go SEA)

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

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