UCSF

ZINC02037392

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 14 Yes

Popular Name: 3-(1-benzofuran-2-yl)-3-oxopropanenitrile 3-(1-benzofuran-2-yl)-3-oxopropa…

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CAS Numbers: 5149-69-9 , [5149-69-9]

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) 1.48 5.93 -11.33 0 3 0 54 185.182 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 146 - 148 Enamine Building Blocks
MP 146...148 Enamine Building Blocks
melting_point 149 - 151 KeyOrganics
MP 149-151° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

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