Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 12 No

Download: MOL2 SDF SMILES Flexibase

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) -2.64 -10.58 -8.84 5 6 0 110 180.156 1

Vendor Notes

Note Type Comments Provided By
Mp [°C] 129 - 131 Acros Organics
Melting_Point 129-131? Alfa-Aesar
Melting_Point 129-131° Alfa-Aesar
PUBCHEM_PATENT_ID EP0014050A2; EP0032252A1; EP0034858A2; EP0066908A1; EP0076118A1; EP0091223A1; EP0098642A2; EP0100382A1; EP0100499A2; EP0112332B1; EP0112632A2; EP0132043A1; EP0132043B2; EP0136844A2; EP0139486A2; EP0139859A2; EP0143385A2; EP0152856A2; EP0153501A2; EP015350 IBM Patent Data
Notes Heavy metals: <5ppb Apollo Scientific Bioactives
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

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