UCSF

ZINC02041132

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) 2.31 3.78 -41.11 3 1 1 28 130.255 5

Vendor Notes

Note Type Comments Provided By
Mp [°C] 76 Acros Organics
Melting_Point 76? Alfa-Aesar
Melting_Point 76° Alfa-Aesar
BP 168 TCI
BP [°C] 169 Acros Organics
Boiling_Point 169? Alfa-Aesar
Boiling_Point 169° Alfa-Aesar
PUBCHEM_PATENT_ID EP0272694A1; EP0272694B1 IBM Patent Data
H phrase H318: Causes serious eye damage Acros Organics
H phrase H318: Causes serious eye damage; H312: Harmful in contact with skin; H314: Causes severe skin burns and eye damage; H331: Toxic if inhaled; H226: Flammable liquid and vapor Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; 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 Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R21/22: Harmful in contact with skin and if swallowed.; R23: Toxic by inhalation.; 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.; 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 accid Acros Organics
Hazard T: Toxic Acros Organics

Activity (Go SEA)

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