UCSF

ZINC01545435

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) 3.08 4.98 -39.78 3 1 1 28 144.282 7

Vendor Notes

Note Type Comments Provided By
Mp [°C] 1 Acros Organics
Melting_Point 1? Alfa-Aesar
Melting_Point Alfa-Aesar
Boiling_Point 200-202? Alfa-Aesar
Boiling_Point 200-202° Alfa-Aesar
BP [°C] 202 Acros Organics
Hazard C: Corrosive Acros Organics
Hazard C: Corrosive; N: Dangerous for the environment Acros Organics
PUBCHEM_PATENT_ID EP0747383A2; EP0747383A3; EP0801069A1; EP0804441A1; EP0806426A1; US6063181; US6143905; WO1993025557A1; WO1996022296A1; WO1998045300A1 IBM Patent Data
PUBCHEM_PATENT_ID EP0747383A2; EP0747383A3; EP0801069A1; EP0804441A1; EP0806426A1; WO1993025557A1; WO1996022296A1; WO1998045300A1 IBM Patent Data
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H302: Harmful if swallowed; H332: Harmful if inhaled; H314: Causes severe skin burns and eye damage; H410: Very toxic to aquatic life with long lasting effects 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; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P301 + P330 + P331: IF SW Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R34: Causes burns.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics

Activity (Go SEA)

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