UCSF

ZINC00394966

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 15 Yes

Popular Name: Isopentyl 2-hydroxybenzoate Isopentyl 2-hydroxybenzoate

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CAS Numbers: 34377-38-3 , 87-20-7 , [87-20-7]

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) 3.78 1.38 -7.47 1 3 0 46 208.257 5 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 2.645 Bitter DB
biological_use . ZereneX Building Blocks
BP 273 TCI
Purity 95% Fluorochem
biological_use Antirheumatic IBScreen Bioactives
biological_source Isol. from fruit aromas. Also present in rum and black tea ZereneX Building Blocks
mechanism Latent Precursor ZereneX Building Blocks
mechanism Latent Precursor of salicylic acid IBScreen Bioactives

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