Fumaridine
Basic information
- CAS
30341-98-1- Standard SMILES
COc1ccc2c(c1OC)C(=O)NC2=Cc1cc2c(cc1CCN(C)C)OCO2- InChIKey
ZMAHFZSTFDAVRW-UHFFFAOYSA-N- Molecular formula
- C22H24N2O5
- Average molar mass
- 396.4 g/mol
- Monoisotopic mass
- 396.16852187
Overview
Fumaridine has been reported in Dactylicapnos torulosa, Fumaria densiflora, and other organisms with data available.
Names & identifiers
- Preferred name
- Fumaridine
- IUPAC
- 3-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one
- English name
- 3-[[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylene]-2,3-dihydro-6,7-dimethoxy-1H-isoindol-1-one
- Molecular formula
- C22H24N2O5
- Molecular weight
- 396.44
Names & synonyms
FumaridineDTXSID10136588430341-98-13-[[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylene]-2,3-dihydro-6,7-dimethoxy-1H-isoindol-1-one1H-Isoindol-1-one, 3-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylene]-2,3-dihydro-6,7-dimethoxy-
Database identifiers
- CAS
30341-98-1- PubChem CID
- 68358
- DTXSID
DTXSID101365884
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 624
Physicochemical properties
- Melting point
- 89 · l89-190oC
- Boiling point
- 626.6 · 626.6±55.0 °C(Predicted)
- Density
- 1.274 · 1.274±0.06 g/cm3(Predicted)
- pka
- 12.11 · 12.11±0.20(Predicted)
Chemistry & industry
Applications
DescriptionThis base has the melting point given above. A hydrochloride, m.p. 254-6°C and a methiodide, m.p. 209-210°C have been described by Russian workers. Based upon further chemical and spectroscopic studies, the structure of fumaridine has now been revised to that shown above.
OccurrenceFumaria parvijlora also yields this alkaloid which appears to be identical with fumaramidine (g.v.).
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Compound notes
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