UCSF

ZINC08729871

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 25th, 2007 11 Yes

Popular Name: 3-oxo-3-(3-pyridinyl)propanenitrile 3-oxo-3-(3-pyridinyl)propanenitrile

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CAS Numbers: 1955493-79-4 , 30510-18-0 , N/A , [30510-18-0]

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) -0.32 3.67 -14.47 0 3 0 54 146.149 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 191 - 193 Enamine Building Blocks
MP 191...193 Enamine Building Blocks
melting_point 79 - 81 KeyOrganics
MP 79-81° Matrix Scientific
MP 89-91° Oakwood Chemical
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Matrix Scientific
Purity 97+% Matrix Scientific
Warnings IRRITANT, KEEP COLD Matrix Scientific
Warnings Irritant/Store in Freezer Matrix Scientific

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