UCSF

ZINC03636476

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) 1.16 3.09 -35.55 2 1 1 17 100.185 0

Vendor Notes

Note Type Comments Provided By
Mp [°C] 37 Acros Organics
Melting_Point 37? Alfa-Aesar
Melting_Point 37° Alfa-Aesar
BP [°C] 138 Acros Organics
Boiling_Point 138-139? Alfa-Aesar
Boiling_Point 138-139° Alfa-Aesar
PUBCHEM_PATENT_ID EP0057362A1; EP0835604A1; US4013638; US4376776; US5266567; US5354862; US5705674; US6008244; WO1999051605A1; WO2000000201A1; WO2000007590A1; WO2000007591A1; WO2000037022A2; WO2000037358A1 IBM Patent Data
Patent Database Links EP0778022; EP0805153; EP0921123; EP1076055; EP1103560; EP1109071; EP1211249; EP1243333; EP1283199; EP1340758; EP1357121; EP1357123; EP1369420; EP1443047; EP1447402; EP1477489; EP1479674; EP1479675; EP1479676; EP1479677; EP1479678; EP1479679; EP1479680; EP ChEBI
Hazard F: Highly flammable Acros Organics
Hazard F: Highly flammable; C: Corrosive Acros Organics
H phrase H302: Harmful if swallowed; H331: Toxic if inhaled; H314: Causes severe skin burns and eye damage; H225: Highly flammable liquid and vapor Acros Organics
H phrase H332: Harmful if inhaled 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 protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, Acros Organics
R phrase R11: Highly flammable. Acros Organics
R phrase R11: Highly flammable.; R20/22: Harmful by inhalation and if swallowed.; R34: Causes burns. Acros Organics
S phrase S1: Keep locked up. Acros Organics

Activity (Go SEA)

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

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