UCSF

ZINC04262644

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 15 No

Popular Name: 2,4-Dioxo-4-thiophen-2-yl-butyric acid ethyl ester 2,4-Dioxo-4-thiophen-2-yl-butyri…

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CAS Numbers: 36983-36-5 , [36983-36-5]

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) 1.78 6.3 -46.96 0 4 -1 66 225.245 5 ↓
Ref Reference (pH 7) 2.23 6.37 -46.56 0 4 -1 66 225.245 5 ↓
Mid Mid (pH 6-8) 1.04 6.33 -12.68 0 4 0 60 226.253 6 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 38 - 40 Acros Organics
Purity 85% Fluorochem
Warnings IRRITANT Matrix Scientific
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Purity tech Matrix Scientific

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