5-(2-Hydroxypropyl)-5-(1-methylbutyl) barbituric acid
Basic information
- CAS
33841-18-8- Standard SMILES
CCCC(C)C1(CC(C)O)C(=O)NC(=O)NC1=O- InChIKey
LEAROGYCWPDCOS-UHFFFAOYSA-N- Molecular formula
- C12H20N2O4
- Average molar mass
- 256.3 g/mol
- Monoisotopic mass
- 256.14230712
Names & identifiers
- Preferred name
- 5-(2-Hydroxypropyl)-5-(1-methylbutyl) barbituric acid
- IUPAC
- 5-(2-hydroxypropyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
- English name
- 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(2-hydroxypropyl)-5-(1-methylbutyl)-
- Molecular formula
- C12H20N2O4
- Molecular weight
- 256.2982
Names & synonyms
33841-18-85-(2-Hydroxypropyl)-5-(1-methylbutyl) barbituric acidNSC-2894715-(2-hydroxypropyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trioneUNII-4WTM4J036B4WTM4J036B2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxypropyl)-5-(1-methylbutyl)-Secobarbital sodium, 2-hydroxy propyl impurity- [USP]5-Desallyl 5-(2-Hydroxypropyl) SecobarbitalNSC289471Phenobarbital Impurity 11SCHEMBL10874042
Show more names
Secobarbital Impurity 5Secobarbital Impurity 22,4,6(1H,3H,5H)-Pyrimidinetrione,5-(2-hydroxypropyl)-5-(1-methylbutyl)-
DTXSID40955429Q272606114,6-Dihydroxy-5-(2-hydroxypropyl)-5-(pentan-2-yl)pyrimidin-2(5H)-one5-(2-hydroxypropyl)-5-(pentan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trioneSECOBARBITAL SODIUM, 2-HYDROXY PROPYL IMPURITY- [USP IMPURITY]
Database identifiers
- CAS
33841-18-8- PubChem CID
- 324328
- DTXSID
DTXSID40955429- UNII
- 4WTM4J036B
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 347
Physicochemical properties
- FDA UNII
- 4 WTM4J036B · 4WTM4J036B
Chemistry & industry
Applications
Uses5-Desallyl 5-(2-Hydroxypropyl) Secobarbital is derived from Secobarbital (S235000), which is a barbiturates, widely used antiepileptics, hypnotics, and anesthetics. Controlled substance.
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Compound notes
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