UCSF

ZINC01397331

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2004 13 Yes

Popular Name: Methyl 4-acetylbenzoate Methyl 4-acetylbenzoate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3609-53-8 , [3609-53-8]

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) 2.01 2.78 -9.78 0 3 0 43 178.187 3 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 81-90° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks
Melting_Point 92-95? Alfa-Aesar
MP 92-96° Matrix Scientific
Mp [°C] 93 - 95 Acros Organics
MP 93-96° Oakwood Chemical
MP 93...95 Enamine Building Blocks
purity 95 Enamine Building Blocks
MP 95 - 97 Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
MP 97 TCI
melting_point 97 - 99 KeyOrganics
Purity 98% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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