5,5-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
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Basic information
- CAS
24448-94-0- Standard SMILES
CC1(C)C(=O)NC(=O)NC1=O- InChIKey
LAOZSCRCYVBSJA-UHFFFAOYSA-N- Molecular formula
- C6H8N2O3
- Average molar mass
- 156.14 g/mol
- Monoisotopic mass
- 156.05349212
Overview
structure given in first source
Names & identifiers
- Preferred name
- 5,5-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- IUPAC
- 5,5-dimethyl-1,3-diazinane-2,4,6-trione
- English name
- 5,5-DIMETHYLBARBITURIC ACID
- Molecular formula
- C6H8N2O3
- Molecular weight
- 156.14
Names & synonyms
5,5-Dimethylbarbituric acid24448-94-0DTXSID202050925801SQA9HNSC-120194DTXCID205095,5-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrioneRefChem:527778246-265-85,5-dimethyl-1,3-diazinane-2,4,6-trione2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dimethyl-2,4,6(1H,3H,5H)-Pyrimidinetrione,5,5-dimethyl-
Show more names
LABOTEST-BB LT00847284
EINECS 246-265-85,5-dimethyl-1,3,5-trihydropyrimidine-2,4,6-trioneUNII-25801SQA9HDIMETHYLBARBITURATE5,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trioneCHEMBL15771SCHEMBL296700SCHEMBL4389268
Database identifiers
- CAS
24448-94-0- PubChem CID
- 90509
- DTXSID
DTXSID2020509- ChEMBL
CHEMBL15771- UNII
- 25801SQA9H
- EC Number
- 246-265-8
- Nikkaji
- J287.258G
Properties
Computed structural propertiesFilling in
- XLogP
- -0.1
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 222
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
LogP-0.44
Physicochemical properties
- Melting point
- 278 · 278-279 °C
- Boiling point
- 280.35 °C · 280.35°C (rough estimate)
- Density
- 1.3889 · 1.3889 (rough estimate)
- refractive index
- 1.501 · 1.5010 (estimate)
- pka
- 7.9 · 7.90±0.10(Predicted)
- Water Solubility
- 2.829 g/L · 2.829g/L(25 ºC)
- FDA UNII
- 25801 SQA9H · 25801SQA9H
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- wgk
- 3
Related reactions
2 records
Compound notes
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