UCSF

ZINC19702607

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2008 18 No

Popular Name: 1-BENZYL-3-METHOXYCARBONYL-4-PIPERIDONE 1-BENZYL-3-METHOXYCARBONYL-4-PIP…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1/3/3939 12:00:00 AM , 1454-53-1 , 213534-31-7 , 3939-01-3 , 57611-47-9 , 97692-42-7 , [157611-47-9]

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) 0.57 5.79 -48.76 0 4 -1 53 246.286 3 ↓
Hi High (pH 8-9.5) 1.27 6.38 -8.11 0 4 0 47 247.294 4 ↓
Hi High (pH 8-9.5) 1.27 5.56 -15.4 0 4 0 47 247.294 4 ↓
Lo Low (pH 4.5-6) 1.27 7.95 -63.92 1 4 1 48 248.302 4 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 172 Acros Organics
MP 175° Matrix Scientific
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Melting_Point ca 185? dec. Alfa-Aesar
Melting_Point ca 185° dec. Alfa-Aesar
Warnings IRRITANT Matrix Scientific
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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

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