Allobarbital
Basic information
- CAS
52-43-7- Standard SMILES
C=CCC1(CC=C)C(=O)NC(=O)NC1=O- InChIKey
FDQGNLOWMMVRQL-UHFFFAOYSA-N- Molecular formula
- C10H12N2O3
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.08479225
Overview
Allobarbital is a member of barbiturates.
Names & identifiers
- Preferred name
- Allobarbital
- IUPAC
- 5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
- English name
- ALLOBARBITAL
- Molecular formula
- C10H12N2O3
- Molecular weight
- 208.21
Names & synonyms
ALLOBARBITALAllobarbitone5,5-Diallylbarbituric acidDiallylbarbitalDiallymal52-43-7Diallylbarbituric acidAlobarbitalNSC-9324Allobarbitalum2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-di-2-propenyl-8NT43GG2HA
Show more names
DialDormAlnoxMalilCurralDiadolDialoggo1058MalilumBarbidal
DTXSID9022572diallylmaldiallyl barbituric acidRefChem:554744DTXCID1025725,5-bis(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trioneN05CA21200-140-4
Database identifiers
- CAS
52-43-7- PubChem CID
- 5842
- DTXSID
DTXSID9022572- ChEMBL
CHEMBL267719- ChEBI
CHEBI:134875- UNII
- 8NT43GG2HA
- EC Number
- 200-140-4
- Nikkaji
- J4.549G
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 315
Experimental & physicochemical properties
Drugs
DEA NFLIS-Drug Category -> Depressants and Tranquilizers
Pharmaceuticals -> Barbiturates
SpringerMaterials PropertiesDensity
LogP1.05
Physicochemical properties
- Melting point
- 171 · 171-173°
- Boiling point
- 347.41 °C · 347.41°C (rough estimate)
- Density
- 1.242 · 1.2420 (rough estimate)
- refractive index
- 1.483 · 1.4830 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 7.67 · 7.67±0.10(Predicted)
- color
- White to Orange
- Water Solubility
- 1.77 g/L · 1.77g/L(25 ºC)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (97.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Other Safety InformationIMAP assessments - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-di-2-propenyl-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (97.7%)
Safety data
- wgk
- 3
- rtecs
- CQ3325000
- ridadr
- UN 2811 6.1/PG 3
- Toxicity
- LD50 i.p. in rats: 127.3 mg/kg (Sandberg)
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system
QN - Nervous system
Applications
UsesAllobarbital is a barbiturate derivative that is primarily used as an anticonvulsant. Allobarbital also shows hypnotic activity and is used to boost the activity of analgesic drugs. Studies show that Allobarbital is an effective promoters of hepatocarcinogenesis. Allobarbital is a Controlled Substance.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Allobarbital is a member of barbiturates.
Suppliers
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Related reactions
1 records
Compound notes
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