UCSF

ZINC02040069

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 12 Yes

CAS Numbers: 1008-88-4 , [1008-88-4]

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) 2.66 0.94 -5.09 0 1 0 13 155.2 1
Lo Low (pH 4.5-6) 2.66 1.05 -33.26 1 1 1 14 156.208 1

Vendor Notes

Note Type Comments Provided By
Boiling_Point 272? Alfa-Aesar
Boiling_Point 272° Alfa-Aesar
BP 274 TCI
Purity 98% Matrix Scientific
PUBCHEM_PATENT_ID EP0315050A2; EP0315050B1 IBM Patent Data
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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