UCSF

ZINC00334292

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 11 Yes

CAS Numbers: 4358-86-5 , 4410-31-5 , [4410-31-5]

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) -0.14 0.04 -8.79 3 3 0 63 151.165 2

Vendor Notes

Note Type Comments Provided By
Melting_Point 132-135? Alfa-Aesar
Melting_Point 132-135° Alfa-Aesar
MP 133-134° Matrix Scientific
Purity 98% Matrix Scientific
PUBCHEM_PATENT_ID EP0486289B1; EP0711836A1; EP0711836B1; EP0773297A3; US5326702; US5736385; US5756306 IBM Patent Data
Warnings Irritant Matrix Scientific

Activity (Go SEA)

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