UCSF

ZINC00161374

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 Yes

CAS Numbers: 230-17-1 , [230-17-1]

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) 3.24 0.67 -11.25 0 2 0 25 180.21 0

Vendor Notes

Note Type Comments Provided By
Mp [°C] 156 - 159 Acros Organics
MP 156-159° Oakwood Chemical
Melting_Point 156-160? Alfa-Aesar
Melting_Point 156-160° Alfa-Aesar
MP 158 TCI
Purity 99% Fluorochem
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

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