UCSF

ZINC02041164

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) 2.39 4.74 -4.4 0 1 0 17 140.569 1

Vendor Notes

Note Type Comments Provided By
Mp [°C] 1 Acros Organics
Melting_Point 1? Alfa-Aesar
Melting_Point Alfa-Aesar
Boiling_Point 197-199? Alfa-Aesar
Boiling_Point 197-199° Alfa-Aesar
BP [°C] 198 Acros Organics
Hazard C: Corrosive Acros Organics
PUBCHEM_PATENT_ID EP0745616A1; EP0745616B1; EP0748823A1; US5750454; US6111040 IBM Patent Data
H phrase H317: May cause an allergic skin reaction Acros Organics
H phrase H317: May cause an allergic skin reaction; H302: Harmful if swallowed; H314: Causes severe skin burns and eye damage; H312: Harmful in contact with skin; H331: Toxic if inhaled 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; P310: Immediately call a POISON CENTER or doctor/physician; P303 + P361 + P353: IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water/sh 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.; R43: May cause sensitisation by skin contact. 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% )