Basic information
- CAS
17013-37-5- Standard SMILES
CCC(CC)C1(CC)C(=O)NC(=O)NC1=O- InChIKey
DARHAYISHKNKKE-UHFFFAOYSA-N- Molecular formula
- C11H18N2O3
- Average molar mass
- 226.27 g/mol
- Monoisotopic mass
- 226.13174244
Names & identifiers
- Preferred name
- Isomebumal
- IUPAC
- 5-ethyl-5-pentan-3-yl-1,3-diazinane-2,4,6-trione
- English name
- 5-Ethyl-5-(1-ethylpropyl)barbituric acid
- Molecular formula
- C11H18N2O3
- Molecular weight
- 226.27
Names & synonyms
Isomebumal17013-37-5UNII-0J1XR8C3A50J1XR8C3A55-Ethyl-5-(1-ethylpropyl) barbituric acid2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-ethylpropyl)-PENTOBARBITAL IMPURITY E [EP IMPURITY]PENTOBARBITAL SODIUM IMPURITY E [EP IMPURITY]PENTOBARBITAL IMPURITY E (EP IMPURITY)PENTOBARBITAL SODIUM IMPURITY E (EP IMPURITY)Pentobarbital impurity, 5-ethyl-5-(1-ethylpropyl) barbituric acid-(USP)Pentobarbital impurity, 5-ethyl-5-(1-ethylpropyl) barbituric acid-[USP]
Show more names
5-Ethyl-5-(1-ethylpropyl)barbituric acid5-Ethyl-5-(1-ethylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
RefChem:2012905-ethyl-5-pentan-3-yl-1,3-diazinane-2,4,6-trionePentobarbital impurity, 5-ethyl-5-(1-ethylpropyl) barbituric acid- [USP]Pentobarbital impurity E CRSSAA01337Isomebumal (1.0mg/ml in Acetonitrile)Q27236845pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(1-ethylpropyl)-
Database identifiers
- CAS
17013-37-5- PubChem CID
- 48736
- UNII
- 0J1XR8C3A5
- Nikkaji
- J15.695G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 301
Physicochemical properties
- Melting point
- 158.5 · 158.5-159.5 °C
- Boiling point
- 383 °C · 383°C (rough estimate)
- Density
- 1.1626 · 1.1626 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- pka
- 7.93 · 7.93±0.10(Predicted)
- FDA UNII
- 0 J1XR8C3A5 · 0J1XR8C3A5
Chemistry & industry
Applications
UsesIsomebumal is an impurity of Pentobarbital (P276000), an sedative and hypnotic.
Suppliers3 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
珠海安哲生物科技有限公司13169972583 · [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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