UCSF

ZINC05226314

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) 2.11 4.85 -46.06 0 1 -1 17 137.183 1
Ref Reference (pH 7) 1.69 3.8 -46.12 0 1 -1 23 137.183 1

Vendor Notes

Note Type Comments Provided By
Boiling_Point 103-105?/12mm Alfa-Aesar
Boiling_Point 103-105°/12mm Alfa-Aesar
BP [°C] 122 (p=30 torr) Acros Organics
Mp [°C] 15 - 18 Acros Organics
Melting_Point 15-18? Alfa-Aesar
Melting_Point 15-18° Alfa-Aesar
BP 87 / 10 TCI
PUBCHEM_PATENT_ID EP0279263A2; EP0279263B1; EP0320628A1; EP0320628B1; EP0346939A1; EP0388429A1; EP0422079A1; EP0452908A3; EP1016541A2; EP1016919A2; EP1017016A2; EP1060909A2; EP1060910A2; US4207112; US4769387; US4792224; US4822809; US4822811; US4873259; US5112848; US5220059 IBM Patent Data
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
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 S24/25: Avoid contact with skin and eyes. Acros Organics
PUBCHEM_PATENT_ID US4766110; US4801721 IBM Patent Data
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

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