UCSF

ZINC08294963

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) 1.54 3.9 -4.44 0 1 0 13 107.156 0
Lo Low (pH 4.5-6) 1.54 4.16 -27.26 1 1 1 14 108.164 0

Vendor Notes

Note Type Comments Provided By
Mp [°C] 17 Acros Organics
Melting_Point 17? Alfa-Aesar
Melting_Point 17° Alfa-Aesar
Boiling_Point 160-161? Alfa-Aesar
Boiling_Point 160-161° Alfa-Aesar
BP [°C] 161 Acros Organics
PUBCHEM_PATENT_ID EP0192210A2; US4861769 IBM Patent Data
H phrase H332: Harmful if inhaled Acros Organics
H phrase H332: Harmful if inhaled; H335: May cause respiratory irritation; H312: Harmful in contact with skin; H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; 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; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. 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. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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