UCSF

ZINC02390334

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 8 Yes

CAS Number: 1945-84-2

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) 0.53 3.82 -7.29 0 1 0 13 103.124 0
Lo Low (pH 4.5-6) 0.53 4.11 -28.71 1 1 1 14 104.132 0

Vendor Notes

Note Type Comments Provided By
BP [°C] 77 - 78 (p=14 torr) Acros Organics
Boiling_Point 77-78?/14mm Alfa-Aesar
Boiling_Point 77-78°/14mm Alfa-Aesar
BP 90 / 30 TCI
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific
Warnings Irritant/Refrigerate Matrix Scientific
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

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