Brallobarbital
Basic information
- CAS
561-86-4- Standard SMILES
C=CCC1(CC(=C)Br)C(=O)NC(=O)NC1=O- InChIKey
DYODAJAEQDVYFX-UHFFFAOYSA-N- Molecular formula
- C10H11BrN2O3
- Average molar mass
- 287.11 g/mol
- Monoisotopic mass
- 285.9953
Overview
Brallobarbital is a member of barbiturates.
Names & identifiers
- Preferred name
- Brallobarbital
- IUPAC
- 5-(2-bromoprop-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
- English name
- brallobarbital
- Molecular formula
- C10H11BrN2O3
- Molecular weight
- 287.11
Names & synonyms
Brallobarbital561-86-4BralobarbitalBrallobarbitalumD0N7A2M3MUT2G1sDTXSID60204648(5-Allyl-5-bromoallyl)barbituric acidRefChem:121225DTXCID90127139209-225-05-Allyl-5-(2-bromoallyl)barbituric acid
Show more names
VesperoU. C. B. 50335-(2'-BroMallyl)-5-allylbarbituric Acid
Brallobarbital [INN]5-(2-bromoprop-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trioneBrallobarbitoneUcedormVesperoneBrallobarbitale2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propenyl)-5-(2-propenyl)-Allylbromoallylbarbituric acid
Database identifiers
- CAS
561-86-4- PubChem CID
- 68416
- DTXSID
DTXSID60204648- ChEMBL
CHEMBL2106093- ChEBI
CHEBI:135188- UNII
- D0N7A2M3MU
- EC Number
- 209-225-0
- Nikkaji
- J6.499H
Properties
Computed structural properties
- XLogP
- 1.5
- 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
- 370
Experimental & physicochemical properties
DrugsDEA NFLIS-Drug Category -> Depressants and Tranquilizers
LogP1.37
Physicochemical properties
- Melting point
- 168 · 168-169°
- Density
- 1.451 · 1.451±0.06 g/cm3(Predicted)
- pka
- 7.66 · 7.66±0.10(Predicted)
- FDA UNII
- 0 N7A2M3MU · D0N7A2M3MU
Chemistry & industry
Applications
UsesBrallobarbital is a barbiturate derivative and the brominated analogue of Allobarbital (A544500). Brallobarbital has sedative and hypnotic properties and was used for the treatment of insomnia. Brallobarbital is a Controlled Substance.
Additional notes
DefinitionChEBI: Brallobarbital is a member of barbiturates.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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