Reposal
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Basic information
- CAS
3625-25-0- Standard SMILES
CCC1(C2=CC3CCC(C2)C3)C(=O)NC(=O)NC1=O- InChIKey
MKELYWOVSPVORM-UHFFFAOYSA-N- Molecular formula
- C14H18N2O3
- Average molar mass
- 262.3 g/mol
- Monoisotopic mass
- 262.13174244
Overview
Reposal is a member of barbiturates.
Names & identifiers
- Preferred name
- Reposal
- IUPAC
- 5-(3-bicyclo[3.2.1]oct-2-enyl)-5-ethyl-1,3-diazinane-2,4,6-trione
- English name
- Reposal
- Molecular formula
- C14H18N2O3
- Molecular weight
- 262.3
Names & synonyms
ReposalReposamal3625-25-03T5TIX1AYI5-Ethyl-5-(bicyclo(3.2.1)octenyl)barbituric acid5-Bicyclo(3,2,1)oct-2-en-2-yl-5-ethylbarbituric acidBARBITURIC ACID, 5-BICYCLO(3.2.1)OCT-2-EN-3-YL-5-ETHYL-DTXSID508775675-Bicyclo(3.2.1)oct-2-en-3-yl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione5-(bicyclo(3.2.1)oct-2-en-3-yl)-5-ethyl-1,3-diazinane-2,4,6-trione5-(Bicyclo[3.2.1]oct-2-en-3-yl)-5-ethyl-1,3-diazinane-2,4,6-trioneRefChem:178875
Show more names
5-(3-bicyclo[3.2.1]oct-3-enyl)-5-ethyl-barbituric acid5-(3-bicyclo[3.2.1]oct-3-enyl)-5-ethyl-1,3-diazinane-2,4,6-trione2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-bicyclo[3.2.1]oct-2-en-3-yl-5-ethyl-5-Ethyl-5-(bicyclo[3.2.1]oct-2-en-3-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
DTXCID201768037WT-161Wt161Reposal novo5-(bicyclo[3.2.1]oct-2-en-3-yl)-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trioneWT 161;Reposal NovoUNII-3T5TIX1AYIREPOSAL [MI]
Database identifiers
- CAS
3625-25-0- PubChem CID
- 19254
- DTXSID
DTXSID50877567- ChEMBL
CHEMBL505851- ChEBI
CHEBI:135079- UNII
- 3T5TIX1AYI
- Nikkaji
- J54.473F
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 475
Experimental & physicochemical properties
DrugsPharmaceuticals -> Barbiturates
LogP2.53
Physicochemical properties
- Melting point
- 213 ° · 213°
- Boiling point
- 405.55 °C · 405.55°C (rough estimate)
- Density
- 1.1269 · 1.1269 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- pka
- 7.4 · 7.4-7.5(at 25℃)
- Water Solubility
- 440.7 mg/L · 440.7mg/L(25 ºC)
- FDA UNII
- 3 T5TIX1AYI · 3T5TIX1AYI
- ATC code
- 5 CA12 · N05CA12
- Toxicity
- 50 i.p · LD50 i.p. in mice: 175 mg/kg (Frey)
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
- Toxicity
- LD50 i.p. in mice: 175 mg/kg (Frey)
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system
QN - Nervous system
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Compounds that inhibit HISTONE DEACETYLASES. This class of drugs may influence gene expression by increasing the level of acetylated HISTONES in specific CHROMATIN domains.
Additional notes
DefinitionChEBI: Reposal is a member of barbiturates.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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