UCSF

ZINC08554292

Annotations

Vendors

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) -0.33 -0.88 -7.38 1 3 0 46 117.129 0

Vendor Notes

Note Type Comments Provided By
Mp [°C] 123 - 126 Acros Organics
Melting_Point 123-126? Alfa-Aesar
MP 123-126° Matrix Scientific
MP 128 TCI
BP [°C] 178 - 179 (p=19 torr) Acros Organics
Boiling_Point 178-179?/19mm Alfa-Aesar
BP 178-179° Oakwood Chemical
Boiling_Point 178-179°/19mm Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% Fluorochem
PUBCHEM_PATENT_ID EP0162328A2; EP0320939A2; EP0320939B1; EP0380217A1; EP0380217B1; EP0436938B1; EP0447920A1; EP0447920B1; EP0451526B1; EP0482552B1; EP0536173A1; EP0536173B1; EP0557851B1; EP0573761B1; EP0578249A3; EP0891340A1; EP0923529A1; US4622287; US5122525; US5187055; U IBM Patent Data
PUBCHEM_PATENT_ID EP0680472A1; EP1005344A1; EP1036075A1; WO1995014673A1; WO1996023789A1; WO1997036882A1; WO1997043237A1; WO1998029113A1; WO1998029120A1; WO1998045291A1; WO1998045292A1; WO1999058510A1; WO2000064888A1 IBM Patent Data
Patent Database Links EP0780389; EP0796618; EP1186588; EP1201664; EP1338600; EP1593677; EP1634605; EP1642594; EP1849475; EP1903042; US2001007875; US2003166724; US2004077716; US2004097593; US2004180940; US2005004184; US2005009870; US2005038259; US2005075345; US2005203030; US200 ChEBI
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
PUBCHEM_PATENT_ID US6063800; WO1997040017A2 IBM Patent Data
Hazard XI: Irritant Acros Organics

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

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