Proxibarbal
Basic information
- CAS
2537-29-3- Standard SMILES
C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O- InChIKey
VNLMRPAWAMPLNZ-UHFFFAOYSA-N- Molecular formula
- C10H14N2O4
- Average molar mass
- 226.23 g/mol
- Monoisotopic mass
- 226.09535693
Overview
Proxibarbal is a member of barbiturates.
Names & identifiers
- Preferred name
- Proxibarbal
- IUPAC
- 5-(2-hydroxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
- English name
- proxibarbal
- Molecular formula
- C10H14N2O4
- Molecular weight
- 226.231
Names & synonyms
ProxibarbalCentralgolHydroxydialIpronalAxeen2537-29-3ProxibarbalumHH-184F97OMS297FBARBITURIC ACID, 5-ALLYL-5-(2-HYDROXYPROPYL)-5-(2-hydroxypropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxypropyl)-5-(2-propenyl)-
Show more names
Centralgyl5-allyl-5-(2-hydroxypropyl)barbituric acid5-(2-hydroxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxypropyl)-5-(2-propen-1-yl)-
proxybarbitalRefChem:870055N05CA22219-803-4ProxibarbitalProxibarbal [INN]Proxibarbal, (+)-Proxibarbal, (-)-
Database identifiers
- CAS
2537-29-3、42013-22-9、42013-23-0、42013-34-3- PubChem CID
- 17336
- DTXSID
DTXSID20862980- ChEMBL
CHEMBL2105233- ChEBI
CHEBI:134928- UNII
- F97OMS297F、RE966VDY2Y、Y54BSX54CS
- EC Number
- 219-803-4
- Nikkaji
- J7.606F
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 331
Experimental & physicochemical properties
DrugsPharmaceuticals -> Barbiturates
LogP-0.01
Human DrugsPharmaceuticals
Physicochemical properties
- Melting point
- 157 · 157-158°; mp 166.5-168.5° from acetone + chloroform (Smissman)
- Density
- 1.2754 g/cm3 · 1.2754 g/cm3
- pka
- 7.74 · 7.74±0.10(Predicted)
- FDA UNII
- 97 OMS297F · F97OMS297F
- ATC code
- 5 CA22 · N05CA22
- RIDADR
- 3249 · 3249
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- Toxicity
- 50 intraperitoneal · LD50 intraperitoneal in mouse: 2500mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Other Safety InformationIMAP assessments - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-hydroxypropyl)-5-(2-propenyl)-: Environment tier I assessment
Safety data
- ridadr
- 3249
- Toxicity
- LD50 intraperitoneal in mouse: 2500mg/kg
- hazard_class
- 6.1(b)
- packing_group
- III
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system
QN - Nervous system
MeSH Pharmacological ClassificationDrugs used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.
Uses & manufacturing
Use ClassificationPharmaceuticals
Applications
UsesRelaxant (smooth muscle);analgesic; anti-inflammatory.
Additional notes
DefinitionChEBI: Proxibarbal is a member of barbiturates.
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Compound notes
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