UCSF

ZINC19363630

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 20 Yes

Download: MOL2 SDF SMILES Flexibase

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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) 3.49 8.09 -41.52 2 2 1 20 287.814 3
Hi High (pH 8-9.5) 3.49 6.76 -2.45 1 2 0 15 286.806 3

Vendor Notes

Note Type Comments Provided By
BP [°C] 178 - 180 (p=0.5 torr) Acros Organics
Boiling_Point 178-180?/0.5mm Alfa-Aesar
Boiling_Point 178-180°/0.5mm Alfa-Aesar
MP 65 - 70 Enamine Building Blocks
Mp [°C] 65 - 75 Acros Organics
Melting_Point 65-70? Alfa-Aesar
Melting_Point 65-70° Alfa-Aesar
MP 71 - 73 Enamine Building Blocks
MP 71...73 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Purity >99% Fluorochem
PUBCHEM_PATENT_ID EP0883622A1 IBM Patent Data
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water 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
Hazard XI: Irritant Acros Organics

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