2-(1,3-Benzodioxol-5-YL)-azepane
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Basic information
- CAS
383130-37-8- Standard SMILES
c1cc2c(cc1C1CCCCCN1)OCO2- InChIKey
WYMGDSKJVNFXPB-UHFFFAOYSA-N- Molecular formula
- C13H17NO2
- Average molar mass
- 219.28 g/mol
- Monoisotopic mass
- 219.12592879
Names & identifiers
- Preferred name
- 2-(1,3-Benzodioxol-5-YL)-azepane
- IUPAC
- 2-(1,3-benzodioxol-5-yl)azepane
- English name
- 2-(1,3-Benzodioxol-5-yl)-azepane
- Molecular formula
- C13H17NO2
- Molecular weight
- 219.28
Names & synonyms
383130-37-82-(1,3-BENZODIOXOL-5-YL)-AZEPANE2-(1,3-benzodioxol-5-yl)azepane2-(2H-1,3-benzodioxol-5-yl)azepaneMFCD026637932-(Benzo[d][1,3]dioxol-5-yl)azepane2-(1,3-Benzodioxol-5-yl)hexahydro-1H-azepineDTXSID00392134AKOS0052571991H-Azepine, 2-(1,3-benzodioxol-5-yl)hexahydro-
Database identifiers
- CAS
383130-37-8- PubChem CID
- 3399709
- DTXSID
DTXSID00392134
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 30.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Boiling point
- 331.8 · 331.8±41.0 °C(Predicted)
- Density
- 1.121 · 1.121±0.06 g/cm3(Predicted)
- pka
- 10.51 · 10.51±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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