2H-1-Benzopyran-6-acetic acid, 7-hydroxy-8-methoxy-2-oxo-
Basic information
- CAS
71942-06-8- Standard SMILES
COc1c(O)c(CC(=O)O)cc2ccc(=O)oc12- InChIKey
GTNVEZOXYSMNTC-UHFFFAOYSA-N- Molecular formula
- C12H10O6
- Average molar mass
- 250.2 g/mol
- Monoisotopic mass
- 250.04773803
Names & identifiers
- Preferred name
- 2H-1-Benzopyran-6-acetic acid, 7-hydroxy-8-methoxy-2-oxo-
- IUPAC
- 2-(7-hydroxy-8-methoxy-2-oxochromen-6-yl)acetic acid
- English name
- 6-(CarboxyMethyl)-7-hydroxy-8-Methoxy CouMarin
- Molecular formula
- C12H10O6
- Molecular weight
- 250.2
Names & synonyms
71942-06-86-(Carboxymethyl)-7-hydroxy-8-methoxy Coumarin2H-1-Benzopyran-6-acetic acid, 7-hydroxy-8-methoxy-2-oxo-2-(7-hydroxy-8-methoxy-2-oxochromen-6-yl)acetic acid2-(7-Hydroxy-8-methoxy-2-oxo-2H-chromen-6-yl)acetic acid2-(7-hydroxy-8-methoxy-2-oxo-chromen-6-yl)acetic acidstarbld0007483DTXSID10222231DB-263713(7-Hydroxy-8-methoxy-2-oxo-2H-1-benzopyran-6-yl)acetic acid6-(7-Hydroxy-8-MethoxycouMaryl)acetic Acid7-Hydroxy-8-Methoxy-2-oxo-2H-1-benzopyran-6-acetic Acid
Database identifiers
- CAS
71942-06-8- PubChem CID
- 5488573
- DTXSID
DTXSID10222231
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 377
Physicochemical properties
- Boiling point
- 551.1 · 551.1±50.0 °C(Predicted)
- Density
- 1.498 · 1.498±0.06 g/cm3(Predicted)
- pka
- 3.92 · 3.92±0.10(Predicted)
Chemistry & industry
Applications
UsesThe major metabolite of 8-Methoxy Psoralen (M260795).
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Compound notes
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