4-Hydroxy propofol
Basic information
- CAS
1988-10-9- Standard SMILES
CC(C)c1cc(O)cc(C(C)C)c1O- InChIKey
UFWIJKBKROBWTG-UHFFFAOYSA-N- Molecular formula
- C12H18O2
- Average molar mass
- 194.27 g/mol
- Monoisotopic mass
- 194.13067981
Overview
4-hydroxypropofol is a hydroquinone that is propofol which is substituted by a hydroxy group at position 4. It is a metabolite of the short acting anaesthetic drug, propofol. It has a role as a drug metabolite. It is functionally related to a propofol.
Names & identifiers
- Preferred name
- 4-Hydroxy propofol
- IUPAC
- 2,6-di(propan-2-yl)benzene-1,4-diol
- English name
- 4-Hydroxy propofol
- Molecular formula
- C12H18O2
- Molecular weight
- 194.27
Names & synonyms
4-Hydroxy Propofol4-Hydroxypropofol2,6-Diisopropylhydroquinone2,6-di(propan-2-yl)benzene-1,4-diol2,6-bis(propan-2-yl)benzene-1,4-diol2,6-Bis(1-methylethyl)-1,4-benzenediolVA35VY5XPXCHEBI:145211RefChem:10707271988-10-92,6-diisopropylbenzene-1,4-diol1,4-Benzenediol, 2,6-bis(1-methylethyl)-
Show more names
Propofol Impurity 202,6-DI-ISOPROPYL-HYDROQUINOL
MFCD026604962,6-diisopropyl-1,4-benzenediolUNII-VA35VY5XPXOprea1_1095332,6-di-isopropylhydroquinoneSCHEMBL1760529DTXSID10173633AKOS003632205
Database identifiers
- CAS
1988-10-9- PubChem CID
- 3014064
- DTXSID
DTXSID10173633- ChEBI
CHEBI:145211- UNII
- VA35VY5XPX
- Nikkaji
- J551.626I
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 159
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Propofol
Physicochemical properties
- Melting point
- 103 · 103-105C
- Boiling point
- 321.8 · 321.8±37.0 °C(Predicted)
- Density
- 1.042 · 1.042±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 10.83 · 10.83±0.23(Predicted)
- form
- Solid
- color
- Pale Pink to Pale Orange
- InChI
- InChI=1S/C12H18O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8,13-14H,1-4H3
- InChIKey
- UFWIJKBKROBWTG-UHFFFAOYSA-N
- SMILES
- C1(O)=C(C(C)C)C=C(O)C=C1C(C)C
- FDA UNII
- 35 VY5XPX · VA35VY5XPX
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-hydroxy-propofol has known human metabolites that include [4-Hydroxy-3,5-di(propan-2-yl)phenyl] hydrogen sulfate and (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid.
Tissue LocationsKidney
Cellular LocationsExtracellular
Applications
UsesA metabolite of Propofol.
Additional notes
DefinitionChEBI: 4-hydroxypropofol is a hydroquinone that is propofol which is substituted by a hydroxy group at position 4. It is a metabolite of the short acting anaesthetic drug, propofol. It has a role as a drug metabolite. It is functionally related to a propofol.
Related reactions
0 records
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Compound notes
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