Basic information
- CAS
173029-85-1- Standard SMILES
CN1CCN(c2cc3no[n+]([O-])c3cc2F)CC1- InChIKey
ZHMWVDCZDJDXKW-UHFFFAOYSA-N- Molecular formula
- C11H13FN4O2
- Average molar mass
- 252.24 g/mol
- Monoisotopic mass
- 252.10225383
Names & identifiers
- Preferred name
- 6-Fluoro-5-(4-methylpiperazin-1-yl)benzo[1,2,5]oxadiazol-1-oxide
- IUPAC
- 5-fluoro-6-(4-methylpiperazin-1-yl)-3-oxido-2,1,3-benzoxadiazol-3-ium
- English name
- 6-Fluoro-5-(4-methylpiperazin-1-yl)benzo[1,2,5]oxadiazol-1-oxide
- Molecular formula
- C11H13FN4O2
- Molecular weight
- 252.25
Names & synonyms
173029-85-16-Fluoro-5-(4-methylpiperazin-1-yl)benzo[1,2,5]oxadiazol-1-oxide5-fluoro-6-(4-methylpiperazin-1-yl)-3-oxido-2,1,3-benzoxadiazol-3-iumDTXSID103368426-Fluoro-5-(4-methylpiperazin-1-yl)-1-oxo-2,1lambda~5~,3-benzoxadiazole
Database identifiers
- CAS
173029-85-1- PubChem CID
- 536717
- DTXSID
DTXSID10336842
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 58 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 301
Physicochemical properties
- Melting point
- 84 · 84-86 °C
- Boiling point
- 380.878 · 380.878±52.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.51 · 1.510±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.829 · 6.829±0.42(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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