UCSF

ZINC00168432

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Substance Information

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

Popular Name: 6-nitro-2H-1,4-benzoxazin-3(4H)-one 6-nitro-2H-1,4-benzoxazin-3(4H)-one

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CAS Numbers: 81721-87-1 , [81721-87-1]

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) 0.92 2.39 -9.2 1 6 0 84 194.146 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 236-240? Alfa-Aesar
melting_point 240 - 243 KeyOrganics
MP 240-243° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

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