Basic information
- CAS
379-34-0- Standard SMILES
CCC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O- InChIKey
IEPXMKJNWPXDBP-UHFFFAOYSA-N- Molecular formula
- C12H12N2O4
- Average molar mass
- 248.23 g/mol
- Monoisotopic mass
- 248.07970687
Overview
4-Hydroxyphenobarbital is a member of barbiturates.
Names & identifiers
- Preferred name
- Hydroxyphenobarbital
- IUPAC
- 5-ethyl-5-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
- English name
- 4-Hydroxyphenobarbital
- Molecular formula
- C12H12N2O4
- Molecular weight
- 248.23
Names & synonyms
4-Hydroxyphenobarbital379-34-0p-HydroxyphenobarbitalHYDROXYPHENOBARBITALRF9R6T1NUNP-hydroxy-PBP-hydroxy-phenobarbitonePara-hydroxyphenobarbitalNSC-1592665-Ethyl-5-(4-hydroxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrioneDTXSID20191328RefChem:99379
Show more names
NSC159266Phenobarbital-p-hydroxy4-Hydroxy Phenobarbital (1.0mg/ml in Acetonitrile)5-Ethyl-5-(4-hydroxyphenyl)barbituric acid monohydrate5-Ethyl-5-(4-hydroxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
DTXCID30113819206-831-74-Hydroxy Phenobarbital5-ethyl-5-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trioneHydroxyphenobarbitone,p-2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(4-hydroxyphenyl)-5-Ethyl-5-(4'-hydroxyphenyl)barbituric acid monohydratep-Hydroxyphenobarbitone
Database identifiers
- CAS
379-34-0- PubChem CID
- 9785
- DTXSID
DTXSID20191328
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 366
Experimental & physicochemical properties
Drugs
Pharmaceuticals -> Metabolite of Primidone
Pharmaceuticals -> Metabolite of Phenobarbital
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 218 · 218-220°C
- Density
- 1.33 · 1.330±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 7.68 · 7.68±0.10(Predicted)
- color
- White to Pale Yellow
- FDA UNII
- 9 R6T1NUN · RF9R6T1NUN
Chemistry & industry
Pharmacology
Metabolism/Metabolites
P-Hydroxyphenobarbital has known human metabolites that include (2S,3S,4S,5R)-6-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid and 4-(5-Ethyl-2,4,6-trioxohexahydropyrimidin-5-yl)phenyl hydrogen sulfate.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
UsesA metabolite of Phenobarbital
Suppliers5 total
凯试(上海)科技有限公司021-50135380 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
南雄市普强生物科技有限公司15702096460 13602449734 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: 4-Hydroxyphenobarbital is a member of barbiturates.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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