UCSF

ZINC04244008

Annotations

Vendors

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) 0.88 1.01 -5.02 3 3 0 55 176.017 0
Hi High (pH 8-9.5) 0.52 1.27 -8.67 2 3 0 51 176.017 0
Hi High (pH 8-9.5) 0.52 1.29 -8.75 2 3 0 51 176.017 0
Mid Mid (pH 6-8) 0.88 1.01 -5.3 3 3 0 55 176.017 0
Lo Low (pH 4.5-6) 0.88 1.13 -28.55 4 3 1 56 177.025 0

Vendor Notes

Note Type Comments Provided By
Melting_Point 178-181? Alfa-Aesar
Melting_Point 178-181° Alfa-Aesar
Mp [°C] 180 - 184 Acros Organics
Purity 95% Fluorochem
Purity 97% APIChem
PUBCHEM_PATENT_ID EP0174272A1; EP0175641A1; US4639531; US4644069 IBM Patent Data
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye 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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; 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% )

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