UCSF

ZINC21982560

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 12 Yes

Popular Name: 3-Ethynylbenzoic acid methyl ester 3-Ethynylbenzoic acid methyl ester

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CAS Numbers: 10602-06-9 , [10602-06-9]

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) 1.85 6.33 -8.31 0 2 0 26 160.172 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 45-50° Oakwood Chemical
Purity 95% Fluorochem

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