Basic information
- CAS
545-93-7- Standard SMILES
C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O- InChIKey
KTGWBBOJAGDSHN-UHFFFAOYSA-N- Molecular formula
- C10H13BrN2O3
- Average molar mass
- 289.13 g/mol
- Monoisotopic mass
- 288.01095
Overview
Propallylonal is a member of barbiturates.
Names & identifiers
- Preferred name
- Propallylonal
- IUPAC
- 5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
- English name
- 5-(2-bromoallyl)-5-isopropylbarbituric acid
- Molecular formula
- C10H13BrN2O3
- Molecular weight
- 289.13
Names & synonyms
PropallylonalPropaldonBromoaprobarbitalNoctalQuietal545-93-75-(2-Bromoallyl)-5-isopropylbarbituric acid1ER3Z9GUQHBARBITURIC ACID, 5-(2-BROMOALLYL)-5-ISOPROPYL-2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propenyl)-5-(1-methylethyl)-DTXSID00202906RefChem:930039
Show more names
5-Isopropyl-5-(2-bromoallyl)barbituate5-(2'-Bromallyl)-5-isopropylbarbituric acid
DTXCID90125397208-896-7IbomalKwietalNoctenalNostralQuietalum5-Isopropyl-5-bromallylbarbituric acid
Database identifiers
- CAS
545-93-7- PubChem CID
- 11020
- DTXSID
DTXSID00202906- ChEBI
CHEBI:135199- UNII
- 1ER3Z9GUQH
- EC Number
- 208-896-7
- Nikkaji
- J6.426B
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 356
Experimental & physicochemical properties
DrugsDEA NFLIS-Drug Category -> Depressants and Tranquilizers
SpringerMaterials PropertiesDiamagnetic susceptibility
LogP1.47
Human DrugsPharmaceuticals
Physicochemical properties
- Melting point
- 177 · 177-179°
- Density
- 1.6331 · 1.6331 (rough estimate)
- refractive index
- 1.519 · 1.5190 (estimate)
- pka
- 7.79 · 7.79±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 ER3Z9GUQH · 1ER3Z9GUQH
- RIDADR
- 3249 · 3249
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- Toxicity
- 300 · MLD orally in rabbits: 300-350 mg/kg (Maloney)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- 3249
- Toxicity
- MLD orally in rabbits: 300-350 mg/kg (Maloney)
- hazard_class
- 6.1(b)
- packing_group
- III
Chemistry & industry
Uses & manufacturing
Use ClassificationPharmaceuticals
Applications
UsesPropallylonal is known to have sedative, hypnotic, and anticonvulsant properties.
Upstream & downstream products
Downstream products
Suppliers3 total
United States Biological Inc.[email protected]
坛墨质检科技股份有限公司4008-099-669 · [email protected]
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
Additional notes
DefinitionChEBI: Propallylonal is a member of barbiturates.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…