UCSF

ZINC04658602

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) -0.19 -1.57 -10.3 1 3 0 38 87.078 0
Lo Low (pH 4.5-6) -0.56 -3.53 -30.48 2 3 1 43 88.086 0

Vendor Notes

Note Type Comments Provided By
BP 200 / 21 TCI
BP [°C] 220 (p=48 torr) Acros Organics
Boiling_Point 220?/48mm Alfa-Aesar
Boiling_Point 220°/48mm Alfa-Aesar
Melting_Point 84-89? Alfa-Aesar
Melting_Point 84-89° Alfa-Aesar
Mp [°C] 86 - 89 Acros Organics
MP 86...89 Enamine Building Blocks
MP 89 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0405787A3; EP0413464A3; EP0413465A3; US5081091 IBM Patent Data
H phrase H351: Suspected of causing cancer Acros Organics
P phrase P281: Use personal protective equipment as required Acros Organics
R phrase R40: Limited evidence of a carcinogenic effect. Acros Organics
S phrase S36/37: Wear suitable protective clothing and gloves. 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.