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) 2.73 4.13 -10.76 1 3 0 50 173.171 1
Ref Reference (pH 7) 2.06 4.35 -12.26 1 3 0 50 173.171 0
Hi High (pH 8-9.5) 2.06 5.59 -64.38 0 3 -1 52 172.163 0
Hi High (pH 8-9.5) 2.06 3.8 -54.15 0 3 -1 52 172.163 0

Vendor Notes

Note Type Comments Provided By
Mp [°C] 104 - 108 Acros Organics
Melting_Point 104-108? dec. Alfa-Aesar
Melting_Point 104-108° dec. Alfa-Aesar
MP 107 TCI
H phrase H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H400: Very toxic to aquatic life Acros Organics
H phrase H373: May cause damage to organs through prolonged or repeated exposure Acros Organics
P phrase P260: Do not breathe dust/fume/gas/mist/vapors/spray 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; P273: Avoid release to th Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R50: Very toxic to aquatic organisms. Acros Organics
R phrase R33: Danger of cumulative effects. Acros Organics
S phrase S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
Hazard XN: Harmful Acros Organics
Hazard XN: Harmful; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

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

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