4-Amino-8-fluoro-3-cinnolinecarboxylic acid
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Basic information
- CAS
161373-45-1- Standard SMILES
Nc1c(C(=O)O)nnc2c(F)cccc12- InChIKey
NOIHXHCMSBSYKZ-UHFFFAOYSA-N- Molecular formula
- C9H6FN3O2
- Average molar mass
- 207.16 g/mol
- Monoisotopic mass
- 207.0444046
Names & identifiers
- Preferred name
- 4-Amino-8-fluoro-3-cinnolinecarboxylic acid
- IUPAC
- 4-amino-8-fluorocinnoline-3-carboxylic acid
- English name
- 3-Cinnolinecarboxylic acid, 4-amino-8-fluoro-, hydrate
- Molecular formula
- C9H6FN3O2
- Molecular weight
- 207.16
Names & synonyms
161373-45-13-Cinnolinecarboxylic acid, 4-amino-8-fluoro-, hydrateDTXSID90167131RefChem:1070296DTXCID20896224-Amino-8-fluoro-3-cinnolinecarboxylic acid4-amino-8-fluorocinnoline-3-carboxylic acid4-Amino-8-fluoro-3-cinnolinecarboxylic acid hydrate3-Cinnolinecarboxylic acid, 4-amino-8-fluoro-3-Cinnolinecarboxylicacid,4-amino-8-fluoro-(9CI)
Database identifiers
- CAS
161373-45-1- PubChem CID
- 3074776
- DTXSID
DTXSID90167131- Nikkaji
- J625.729A
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 264
Physicochemical properties
- Boiling point
- 431.9 · 431.9±55.0 °C(Predicted)
- Density
- 1.605 · 1.605±0.06 g/cm3(Predicted)
- pka
- 3.96 · 3.96±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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