2-(1,8-Diethyl-5-hydroxy-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid
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Basic information
- CAS
314734-19-5- Standard SMILES
CCc1ccc(O)c2c3c([nH]c12)C(CC)(CC(=O)O)OCC3- InChIKey
GGCMBDSUORPWFS-UHFFFAOYSA-N- Molecular formula
- C17H21NO4
- Average molar mass
- 303.35 g/mol
- Monoisotopic mass
- 303.14705815
Names & identifiers
- Preferred name
- 2-(1,8-Diethyl-5-hydroxy-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid
- IUPAC
- 2-(1,8-diethyl-5-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
- English name
- 5-hydroxyetodolac
- Molecular formula
- C17H21NO4
- Molecular weight
- 303.35
Names & synonyms
314734-19-5Etodolac Impurity 175-Hydroxy Etodolac2-(1,8-Diethyl-5-hydroxy-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid5-hydroxyetodolacEtodolac Impurity 32Etoronic acid impurity 17Pyrano[3,4-b]indole-1-acetic acid, 1,8-diethyl-1,3,4,9-tetrahydro-5-hydroxy-
Database identifiers
- CAS
314734-19-5- PubChem CID
- 168446589
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 429
Physicochemical properties
- Boiling point
- 567.3 · 567.3±45.0 °C(Predicted)
- Density
- 1.268 · 1.268±0.06 g/cm3(Predicted)
- pka
- 4.27 · 4.27±0.10(Predicted)
Chemistry & industry
Applications
Uses5-Hydroxy Etodolac is a metabolite of the nonsteroidal anti-inflammatory drug etodolac found in the human urine.
Related reactions
0 records
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Compound notes
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