UCSF

ZINC54009853

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 28th, 2010 19 Yes

Popular Name: ethyl 1-benzyl-3-oxopiperidine-4-carboxylate ethyl 1-benzyl-3-oxopiperidine-4…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 39514-19-7 , 52763-21-0 , N/A , [39514-19-7] , [52763-21-0]

Download: MOL2 SDF SMILES Flexibase

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) 1.65 7.28 -10.95 0 4 0 47 261.321 5 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 160 - 165 Acros Organics
MP 162 - 164 Enamine Building Blocks
MP 162 - 166 Enamine Building Blocks
MP 162...164 Enamine Building Blocks
MP 162° Oakwood Chemical
MP 163 - 165 Enamine Building Blocks
MP 163...165 Enamine Building Blocks
BP 368.6° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Matrix Scientific
Purity 95+% Matrix Scientific
Melting_Point ca 158? dec. Alfa-Aesar
Melting_Point ca 158° dec. Alfa-Aesar
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
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% )

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