Cyclopentobarbital

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Basic information

CAS: 76-68-6
Standard SMILES: C=CCC1(C2C=CCC2)C(=O)NC(=O)NC1=O
InChIKey: XOVJAYNMQDTIJD-UHFFFAOYSA-N
Molecular formula: C12H14N2O3
Average molar mass: 234.25 g/mol
Monoisotopic mass: 234.10044231

Overview

Cyclopentobarbital is a member of barbiturates.

Names & identifiers

Preferred name: Cyclopentobarbital
IUPAC: 5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
English name: 5-allyl-5-(2-cyclopenten-1-yl)barbituric acid
Molecular formula: C12H14N2O3
Molecular weight: 234.25

Names & synonyms

Cyclopentobarbital76-68-65-Allyl-5-(2-cyclopenten-1-yl)barbituric acidcyclopentenylallylbarbituric acid2230XWG55QRefChem:581073200-979-6AllylpentalCyclopentalCyclopalCyclopenDormisan

Show more names

cyclopentobarbitone5-allyl-5-cyclopent-2-en-1-yl-barbituric acid5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-cyclopenten-1-yl)-5-(2-propen-1-yl)-

AllylcyclopentenylbarbitalCiclopalCyclopentenyl allylbarbituric acid5-Allyl-5-(2-cyclopentenyl)barbituric acidBARBITURIC ACID, 5-ALLYL-5-(2-CYCLOPENTENYL)-2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-cyclopenten-1-yl)-5-(2-propenyl)-5-(2-Cyclopenten-1-yl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrioneCyclopentobarbital (1.0mg/ml in Acetonitrile)

Database identifiers

CAS: 76-68-6
PubChem CID: 6454
DTXSID: DTXSID90871549
ChEBI: CHEBI:134951
UNII: 2230XWG55Q
EC Number: 200-979-6
Nikkaji: J9.884A

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 75.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 405

Experimental & physicochemical properties

DrugsDEA NFLIS-Drug Category -> Depressants and Tranquilizers

LogP1.51

Physicochemical properties

Melting point: 139 · 139-140°
Boiling point: 376.57 °C · 376.57°C (rough estimate)
Density: 1.1923 · 1.1923 (rough estimate)
refractive index: 1.666 · 1.6660 (estimate)
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 7.69 · 7.69±0.10(Predicted)
color: White to Off-White
Stability: Light Sensitive
FDA UNII: 2230 XWG55Q · 2230XWG55Q
Symbol(GHS): 6 · GHS06
Signal word: Danger

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 · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

ridadr: 3249
Signal word: Danger
Symbol(GHS): GHS06
hazard_class: 6.1(b)
packing_group: III
Hazard statements: H301
Precautionary statements: P264-P270-P301+P310-P321-P330-P405-P501

Chemistry & industry

Applications

UsesCyclopentobarbital is a barbiturate derivative that has sedative and anticonvulsant properties, and was used primarily as an anaesthetic in veterinary medicine.

Additional notes

DefinitionChEBI: Cyclopentobarbital is a member of barbiturates.

Related reactions

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Compound notes

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