Substance Information

In ZINC since Heavy atoms Benign functionality
May 2nd, 2006 16 Yes

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) 5.78 9.84 -4.46 0 0 0 0 336.026 0

Vendor Notes

Note Type Comments Provided By
Mp [°C] 220 - 225 Acros Organics
MP 222 - 224 Enamine Building Blocks
Melting_Point 222-223? subl. Alfa-Aesar
Melting_Point 222-223° subl. Alfa-Aesar
Melting Pt.: 223-225?C Toronto Research Chemicals
MP 227 TCI
purity 9.500000000000000e+001 Enamine Building Blocks
Solubility: Chloroform Toronto Research Chemicals
H phrase H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.