Basic information
- Standard SMILES
O=C(O)Cc1cc(O)cc(O)c1- InChIKey
IOVOJJDSFSXJQN-UHFFFAOYSA-N- Molecular formula
- C8H8O4
- Average molar mass
- 168.15 g/mol
- Monoisotopic mass
- 168.04225874
Overview
(3,5-dihydroxyphenyl)acetic acid is a monocarboxylic acid that is phenylacetic acid carrying two hydroxy substituents at positions 3 and 5 on the benzene ring. It has a role as a drug metabolite. It is a monocarboxylic acid, a member of phenylacetic acids and a member of resorcinols. It is functionally related to a phenylacetic acid. It is a conjugate acid of a (3,5-dihydroxyphenyl)acetate.
Names & identifiers
- Preferred name
- 3,5-Dihydroxyphenylacetic acid
- IUPAC
- 2-(3,5-dihydroxyphenyl)acetic acid
- English name
- 3,5-Dihdyroxyphenylacetic acid
- Molecular formula
- C8H8O4
- Molecular weight
- 168.15
Names & synonyms
4670-09-13,5-Dihydroxyphenylacetic acidBenzeneacetic acid, 3,5-dihydroxy-(3,5-Dihydroxyphenyl)acetic acid2T78075BPMCHEBI:131431DTXSID00196917RefChem:1065915DTXCID401194082-(3,5-dihydroxyphenyl)acetic acid3,5-Dihdyroxyphenylacetic acidMFCD03428543
Show more names
3,5-Dihydroxy2-(3,5-Dihydroxyphenyl)3,5-Dihydroxylphenylacetic acid3,5-Dihydroxyphenylacetic acid ethyl ester
3, 5-Dihydroxyphenylacetic acid2-(3,5-dihydroxyphenyl)aceticacidDS-70583,5-Dihydroxybenzeneacetic acid3,5-DIHYDROXY BENZENEACETIC ACIDFT-0645678IOVOJJDSFSXJQN-UHFFFSCHEMBL477986
Database identifiers
- CAS
4670-09-1- PubChem CID
- 597768
- DTXSID
DTXSID00196917- ChEBI
CHEBI:131431- UNII
- 2T78075BPM
- Nikkaji
- J444.967C
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 126 · 126-127 °C
- Boiling point
- 416.1 · 416.1±14.0 °C(Predicted)
- Density
- 1.478 · 1.478±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.12 · 4.12±0.10(Predicted)
- Appearance
- Light brown to brown Solid
- InChI
- InChI=1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)
- InChIKey
- IOVOJJDSFSXJQN-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC(O)=CC(O)=C1
- CAS DataBase Reference
- 4670 · 4670-09-1(CAS DataBase Reference)
- FDA UNII
- 2 T78075BPM · 2T78075BPM
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3,5-Dihydroxyphenyl Acetic Acid is involved in the discovery of KLS-13019, a cannabidiol-derived neuroprotective agent. A major metabolite of myricetin.
Upstream & downstream products
Downstream products
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Additional notes
DefinitionChEBI: (3,5-dihydroxyphenyl)acetic acid is a monocarboxylic acid that is phenylacetic acid carrying two hydroxy substituents at positions 3 and 5 on the benzene ring. It has a role as a drug metabolite. It is a monocarboxylic acid, a member of resorcinols and a member of phenylacetic acids. It is functionally related to a phenylacetic acid. It is a conjugate acid of a (3,5-dihydroxyphenyl)acetate.
Related reactions
2 records
Linked notes
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