UCSF

ZINC00161913

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2005 16 Yes

Popular Name: 3-(4-Fluorophenyl)-5-methylisoxazole-4-carboxylic acid 3-(4-Fluorophenyl)-5-methylisoxa…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1736-21-6 , [1736-21-6]

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) 1.98 6.02 -46.69 0 4 -1 66 220.179 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 197 - 200 Acros Organics
Melting_Point 199-201? Alfa-Aesar
Melting_Point 199-201° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin 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 S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

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