Basic information
- CAS
125-42-8- Standard SMILES
CCC=C(C)C1(CC)C(=O)NC(=O)NC1=O- InChIKey
RAFOHKSPUDGZPR-UHFFFAOYSA-N- Molecular formula
- C11H16N2O3
- Average molar mass
- 224.26 g/mol
- Monoisotopic mass
- 224.11609238
Names & identifiers
- Preferred name
- 5-Ethyl-5-(1-methylbutenyl)barbituric acid
- IUPAC
- 5-ethyl-5-pent-2-en-2-yl-1,3-diazinane-2,4,6-trione
- English name
- vinbarbital
- Molecular formula
- C11H16N2O3
- Molecular weight
- 224.26
Names & synonyms
SCHEMBL7135925-ethyl-5-(1-methylbutenyl)barbituric acid5-ethyl-5-(pent-2-en-2-yl)-1,3-diazinane-2,4,6-trioneDevinalDelvinalButenemalvinbarbitalVinbarbitone5-Ethyl-5-(1-methyl-1-butenyl)barbituric acid5-ethyl-5-[(E)-pent-2-en-2-yl]-1,3-diazinane-2,4,6-trione2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methyl-1-buten-1-yl)-
Database identifiers
- CAS
125-42-8- PubChem CID
- 31319
- DTXSID
DTXSID1023738
Properties
Computed structural properties
- XLogP
- 1.7
- 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
- 351
Physicochemical properties
- Melting point
- 162.5 °C · 162.5°C
- Boiling point
- 365.66 °C · 365.66°C (rough estimate)
- Density
- 1.1672 · 1.1672 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- pka
- 7.72 · 7.72±0.10(Predicted)
- Water Solubility
- 0.7 g/L · 0.7g/L(25 ºC)
- FDA UNII
- 7 NZH2C1T6O · 7NZH2C1T6O
- ATC code
- 5 CA09 · N05CA09
- RIDADR
- 3249 · 3249
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- Toxicity
- 50 · mouse,LD50,intraperitoneal,180mg/kg (180mg/kg),Journal of the American Chemical Society. Vol. 61, Pg. 776, 1939.
- DEA Controlled Substances
- 2100 CSA · CSCN: 2100CSA SCH: Schedule IIINARC: No
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
- mouse,LD50,intraperitoneal,180mg/kg (180mg/kg),Journal of the American Chemical Society. Vol. 61, Pg. 776, 1939.
- hazard_class
- 6.1(b)
- packing_group
- III
- DEA Controlled Substances
- CSCN: 2100CSA SCH: Schedule IIINARC: No
Chemistry & industry
Suppliers3 total
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
Additional notes
DefinitionChEBI: Vinbarbital is a member of barbiturates.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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