UCSF

ZINC01847607

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 14 Yes

CAS Number: 261-31-4

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) 4.01 0.49 -5.22 0 0 0 0 198.29 0

Vendor Notes

Note Type Comments Provided By
Mp [°C] 128 - 131 Acros Organics
BP [°C] 340 (p=730 torr) Acros Organics
Patent Database Links EP1460062; EP1512704; EP1666970; US2005037401; US2005038072; US2005065149; US2005288347; WO2005058840; WO2005097051; WO2006015259 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

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