Basic information
- CAS
2964-06-9- Standard SMILES
CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O- InChIKey
KXHLANWWTKSOMW-UHFFFAOYSA-N- Molecular formula
- C12H20N2O3
- Average molar mass
- 240.3 g/mol
- Monoisotopic mass
- 240.1473925
Overview
RN given refers to parent compounds
Names & identifiers
- Preferred name
- 5-(1,3-Dimethylbutyl)-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- IUPAC
- 5-ethyl-5-(4-methylpentan-2-yl)-1,3-diazinane-2,4,6-trione
- English name
- 5-ethyl-5-(1,3-dimethylbutyl)-5-barbituric acid
- Molecular formula
- C12H20N2O3
- Molecular weight
- 240.3
Names & synonyms
DiberalDmbeb2964-06-95-(1,3-Dimethylbutyl)-5-ethylbarbituric acid5-Ethyl-5-(1,3-dimethylbutyl)barbituric acid5-Ethyl-5-(1,3-dimethylbutyl)-5-barbituric acidDMBB31E1HC8I46NSC-31256DTXSID3010311882,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1,3-dimethylbutyl)-5-ethyl-RefChem:913076
Show more names
DTXCID302186315-(1,3-Dimethylbutyl)-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione5-ethyl-5-(4-methylpentan-2-yl)-1,3-diazinane-2,4,6-trioneNSC 31256UNII-31E1HC8I46SCHEMBL9305362BARBITURIC ACID, 5-(1,3-DIMETHYLBUTYL)-5-ETHYL-CAA96406
Database identifiers
- CAS
2964-06-9- PubChem CID
- 18079
- DTXSID
DTXSID301031188- UNII
- 31E1HC8I46
- Nikkaji
- J105.475I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 330
Physicochemical properties
- Boiling point
- 383.02 °C · 383.02°C (rough estimate)
- Density
- 1.108 · 1.1080 (rough estimate)
- refractive index
- 1.476 · 1.4760 (estimate)
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- FDA UNII
- 31 E1HC8I46 · 31E1HC8I46
Chemistry & industry
Applications
UsesDiberal is an impurity of Pentobarbital (P276000), an sedative and hypnotic.
Suppliers2 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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