UCSF

ZINC00164528

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) 3.14 5.62 -3.44 0 0 0 0 222 0

Vendor Notes

Note Type Comments Provided By
MP 41 to -40° Matrix Scientific
Mp [°C] 41.5 Acros Organics
Melting_Point 43 to -40? Alfa-Aesar
Melting_Point 43 to -40° Alfa-Aesar
Melting_Point 43? to -40? Alfa-Aesar
BP [°C] 188 - 189 Acros Organics
Boiling_Point 188-189? Alfa-Aesar
BP 188-189° Matrix Scientific
BP 189 TCI
bp 55 - 56 (p=8 torr) MolMall (formerly Molecular Diversity Preservation International)
Purity 99% Matrix Scientific
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. 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.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
PUBCHEM_PATENT_ID US6022884; WO1999024404A1 IBM Patent Data
PUBCHEM_PATENT_ID WO2000024743A1 IBM Patent Data
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

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

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