1-(Benzofuran-2-yl)-1,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
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Basic information
- CAS
585520-46-3- Standard SMILES
c1ccc2oc(-n3ncc4c3NCCCC4)cc2c1- InChIKey
LVQJZYJCPITORK-UHFFFAOYSA-N- Molecular formula
- C15H15N3O
- Average molar mass
- 253.3 g/mol
Names & identifiers
- Preferred name
- 1-(Benzofuran-2-yl)-1,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
- IUPAC
- 1-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
- English name
- Pyrazolo[3,4-b]azepine, 1-(2-benzofuranyl)-1,4,5,6,7,8-hexahydro- (9CI)
- Molecular formula
- C15H15N3O
- Molecular weight
- 253.3
Names & synonyms
585520-46-31-(Benzofuran-2-yl)-1,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepineDB-327325PYRAZOLO[3,4-B]AZEPINE, 1-(2-BENZOFURANYL)-1,4,5,6,7,8-HEXAHYDRO-Pyrazolo[3,4-b]azepine, 1-(2-benzofuranyl)-1,4,5,6,7,8-hexahydro- (9CI)
Database identifiers
- CAS
585520-46-3
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 43 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Boiling point
- 445.2 · 445.2±30.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 3.99 · 3.99±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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