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) -0.28 1.07 -28.7 3 2 1 40 95.125 0
Hi High (pH 8-9.5) -0.28 0.59 -4.62 2 2 0 39 94.117 0

Vendor Notes

Note Type Comments Provided By
MP 155-158° Oakwood Chemical
Mp [°C] 157 - 161 Acros Organics
M.P 157 °C Indofine
Melting_Point 157-161? Alfa-Aesar
Melting_Point 157-161° Alfa-Aesar
MP 158 TCI
MP 160 - 162 Enamine Building Blocks
MP 160...162 Enamine Building Blocks
ALOGPS_SOLUBILITY 2.71e+02 g/l DrugBank-approved
BP [°C] 273 Acros Organics
Boiling_Point 273-274? Alfa-Aesar
Boiling_Point 273-274° Alfa-Aesar
BP 273° Oakwood Chemical
BP 287 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Fluorochem
PUBCHEM_PATENT_ID EP0741694A1; EP0781266A1; EP0882025A1; US4139537; US4220470; US5780506; US5874467; US5889059; US5965587; US5977399; US5981581; US5990339; US6066756; US6100263; US6127568; WO1995021156A1; WO1996007633A1; WO1997029093A1 IBM Patent Data
Patent Database Links EP0796849; EP1221444; EP1367053; EP1422218; EP1424327; EP1679059; EP1707200; GB2369117; US2002155065; US2003187007; US2004059120; US2004083560; US2005096331; US2005113368; US2005251932; US2005282853; US2007191366; US2008221086; US2008267912; US2008292582 ChEBI
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H300: Fatal if swallowed; H311: Toxic in contact with skin; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Therapy Induces depolarization of GABA neurons; weak non-selective SMDC Pharmakon
therap K channel blocker; multiple sclerosis therapy MicroSource Spectrum
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: G Acros Organics
R phrase R24: Toxic in contact with skin. Acros Organics
R phrase R24: Toxic in contact with skin.; R28: Very toxic if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S1: Keep locked up. Acros Organics
S phrase S1: Keep locked up.; S28A: After contact with skin, wash immediately with plenty of water.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediately (sho Acros Organics
Hazard T+: Very toxic Acros Organics
PUBCHEM_PATENT_ID US4486586; US5064954 IBM Patent Data

Activity (Go SEA)

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

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