UCSF

ZINC00167288

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 No

Popular Name: 4-Ethoxycarbonylphenyl isothiocyanate 4-Ethoxycarbonylphenyl isothiocy…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1205-06-7 , [1205-06-7]

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) 3.85 1.57 -5.66 0 3 0 38 207.254 4 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 123-127?/1mm Alfa-Aesar
Boiling_Point 123-127°/1mm Alfa-Aesar
MP 51 - 53 Enamine Building Blocks
MP 51...53 Enamine Building Blocks
Melting_Point 52-56? Alfa-Aesar
Melting_Point 52-56° Alfa-Aesar
MP 57° Fluorochem
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Warnings IRRITANT Matrix Scientific

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

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