Basic information
- Standard SMILES
COc1c(C(C)=O)c(O)c(OC)c2occc12- InChIKey
GEUAWNMVARSYHO-UHFFFAOYSA-N- Molecular formula
- C12H12O5
- Average molar mass
- 236.22 g/mol
- Monoisotopic mass
- 236.06847348
Overview
a Kv1.3 potassium channel blocker
Names & identifiers
- Preferred name
- Khellinone
- IUPAC
- 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)ethanone
- English name
- KHELLINONE
- Molecular formula
- C12H12O5
- Molecular weight
- 236.22
Names & synonyms
Khellinone484-51-5VJ1360YWR96-Hydroxy-4,7-dimethoxybenzofuran-5-yl methyl ketoneDTXSID70197512RefChem:40250DTXCID30120003207-607-15-Acetyl-4,7-dimethoxy-6-hydroxybenzofuran1-(6-hydroxy-4,7-dimethoxybenzofuran-5-yl)ethanone1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)ethanone1-(6-hydroxy-4,7-dimethoxybenzofuran-5-yl)ethan-1-one
Show more names
Khellinone,97%KHELLINONE 97%4,7-Dimethoxy-5-acetylbenzofuran-6-ol
1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)ethan-1-oneCHEMBL782931-(6-Hydroxy-4,7-dimethoxy-benzofuran-5-yl)-ethanoneEthanone, 1-(6-hydroxy-4,7-dimethoxy-5-benzofuranyl)-EINECS 207-607-1Maybridge1_002164UNII-VJ1360YWR9SCHEMBL3189671
Database identifiers
- CAS
484-51-5- PubChem CID
- 68086
- DTXSID
DTXSID70197512- ChEMBL
CHEMBL78293- UNII
- VJ1360YWR9
- EC Number
- 207-607-1
- Nikkaji
- J12.489C
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 68.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 293
Physicochemical properties
- Melting point
- 90 · 90-101 °C
- Boiling point
- 366.3 · 366.3±37.0 °C(Predicted)
- Density
- 1.281 · 1.281±0.06 g/cm3(Predicted)
- pka
- 7.67 · 7.67±0.50(Predicted)
- FDA UNII
- 1360 YWR9 · VJ1360YWR9
Chemistry & industry
Suppliers1 total
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Related reactions
16 records
Linked notes
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