UCSF

ZINC02556403

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 11 Yes

Popular Name: 4-Amino-2,5-difluorobenzonitrile 4-Amino-2,5-difluorobenzonitrile

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CAS Numbers: 112279-61-5 , [112279-61-5]

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) 1.36 2.9 -6.27 2 2 0 50 154.119 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 91-94? Alfa-Aesar
Melting_Point 91-94° Alfa-Aesar
MP 95-97° Matrix Scientific
MP 97 TCI
Purity 97% Matrix Scientific
Warnings IRRITANT, TOXIC Matrix Scientific
Warnings Toxic/Irritant Matrix Scientific

Activity (Go SEA)

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

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