UCSF

ZINC05004613

Substance Information

In ZINC since Heavy atoms Benign functionality
January 15th, 2006 33 No

CAS Number: 482-35-9

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) -0.36 -9.58 -17.58 8 12 0 211 464.379 4
Ref Reference (pH 7) -0.36 -10.18 -22.34 8 12 0 211 464.379 4
Ref Reference (pH 7) -0.10 -10.31 -30.11 8 12 0 211 464.379 4
Hi High (pH 8-9.5) -0.10 -9.22 -50.45 7 12 -1 213 463.371 4
Hi High (pH 8-9.5) -0.36 -9.08 -63.24 7 12 -1 213 463.371 4

Vendor Notes

Note Type Comments Provided By
M.P. 213 C (d) Indofine
MP 213o C, dec Indofine
M.P. 219-225 C Indofine
PUBCHEM_PATENT_ID EP0852946A2; EP0852946A3; US6039950; US6147054; WO1997023233A1; WO1999021009A1; WO2000057876A1 IBM Patent Data
SOLUBILITY Soluble in Water:Acetic acid (85:15) Indofine
SOLUBILITY Store in Dry dark place Indofine
APPEARANCE Yellow powder Indofine

Activity (Go SEA)

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