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Hexobarbital

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Identification
Molecular formula
C12H16N2O3
CAS number
56-29-1
IUPAC name
5-allyl-5-isobutyl-hexahydropyrimidine-2,4,6-trione
State
State

Hexobarbital is in a solid state at room temperature.

Melting point (Celsius)
153.00
Melting point (Kelvin)
426.15
Boiling point (Celsius)
430.00
Boiling point (Kelvin)
703.15
General information
Molecular weight
226.27g/mol
Molar mass
226.2700g/mol
Density
1.1800g/cm3
Appearence

Hexobarbital typically appears as a white crystalline powder. It is odorless and possesses a slightly bitter taste.

Comment on solubility

Solubility of 5-allyl-5-isobutyl-hexahydropyrimidine-2,4,6-trione (C12H16N2O3)

The solubility of 5-allyl-5-isobutyl-hexahydropyrimidine-2,4,6-trione can largely depend on several factors including temperature, pH, and the solvent used. This compound, with its complex structure, presents an intriguing case for solubility studies.

Key Factors Influencing Solubility

  • Polarity: The presence of ketone and amine functional groups may facilitate interactions with polar solvents, potentially enhancing solubility.
  • Hydrogen Bonding: The ability to form hydrogen bonds can significantly affect the solubility in protic solvents like water.
  • Temperature: Increasing temperature often increases solubility for many organic compounds, but specific behavior must be empirically determined.
  • pH Levels: Altering the pH can impact the ionization state of nitrogen, which may influence solubility characteristics.

In general, while many pyrimidine derivatives exhibit varying solubility profiles, the unique structure of this compound suggests it may demonstrate:

  • Increased solubility in organic solvents such as ethanol or acetone.
  • Moderate solubility in aqueous solutions, depending on the pH and interactions described.

Ultimately, experimental solubility testing is recommended to provide definitive insights, as "the solubility of organic compounds is often a complex dance between structure and environment." Understanding these nuances can facilitate effective applications in chemical synthesis and formulation development.

Interesting facts

Interesting Facts about 5-allyl-5-isobutyl-hexahydropyrimidine-2,4,6-trione

The compound 5-allyl-5-isobutyl-hexahydropyrimidine-2,4,6-trione represents a fascinating intersection of organic chemistry and biochemistry, particularly due to its unique structural features and potential biological applications.

Structural Characteristics

This compound is characterized by:

  • Hexahydropyrimidine ring: A saturated six-membered ring that provides stability to the molecule.
  • Allyl and isobutyl substituents: These side chains can influence the compound's reactivity and interactions with biological targets.
  • Trione functional groups: The presence of three carbonyl (C=O) groups enhances the potential for various chemical reactions, making it versatile in synthesis.

Biological Relevance

This compound can be important in medicinal chemistry as many pyrimidine derivatives exhibit biological activity, often serving as:

  • Antivirals: Targeting viral replication mechanisms.
  • Anticancer agents: Modulating pathways involved in cell division and proliferation.
  • Enzyme inhibitors: Altering metabolic pathways by inhibiting specific enzymes.

Potential Applications

Due to its unique configuration, researchers are exploring its potential in various fields, including:

  • Pharmaceuticals: Development of new drugs targeting specific diseases.
  • Agricultural chemistry: Creation of novel agrochemicals for pest control.
  • Material science: Investigation of polymeric materials based on its structural backbone.

Conclusion

In summary, 5-allyl-5-isobutyl-hexahydropyrimidine-2,4,6-trione stands out not just for its chemical complexity but also for its potential impact on various scientific domains, highlighting the ever-expanding frontier in the study of heterocyclic compounds.

Synonyms
butalbital
Allylbarbital
Itobarbital
Tetrallobarbital
Allylbarbitone
Butalbarbital
Alisobumal
Allylbarbituric acid
77-26-9
Sandoptal
Butalbitalum
Profundal
Allylisobutylbarbital
5-Allyl-5-isobutylbarbituric acid
Iso-butylallylbarbituric acid
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-methylpropyl)-5-(2-propenyl)-
Butalbital ciii
5-Allyl-5-(2'-methyl-n-propyl) barbituric acid
Sandoptal (TN)
5-Allyl-5-(2-methylpropyl)barbituric acid
5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
KHS0AZ4JVK
UNII-KHS0AZ4JVK
EINECS 201-017-8
BARBITURIC ACID, 5-ALLYL-5-ISOBUTYL-
Butalbital [USAN:USP:INN]
HSDB 7853
CHEBI:102524
5-Allyl-5-isobutyl-2,4,6(1H,3H,5H)-pyrimidinetrione
BUTALBITAL [MI]
5-Allyl-5-isobutyl-pyrimidine-2,4,6-trione
BUTALBITAL [INN]
BUTALBITAL [HSDB]
BUTALBITAL [USAN]
BUTALBITAL [VANDF]
BUTALBITAL [MART.]
BUTALBITAL [WHO-DD]
Alisobumalum
BUTALBITAL [ORANGE BOOK]
BUCET COMPONENT BUTALBITAL
ESGIC COMPONENT BUTALBITAL
TRIAD COMPONENT BUTALBITAL
BUTALBITAL [USP IMPURITY]
BUTALBITAL CIII [USP-RS]
5-Isobutyl-5-allylbarbituric acid
AXOTAL COMPONENT BUTALBITAL
BANCAP COMPONENT BUTALBITAL
BUTALBITAL [USP MONOGRAPH]
FEMCET COMPONENT BUTALBITAL
TENCON COMPONENT BUTALBITAL
ANOQUAN COMPONENT BUTALBITAL
BUTAPAP COMPONENT BUTALBITAL
SEDAPAP COMPONENT BUTALBITAL
FIORICET COMPONENT BUTALBITAL
FIORINAL COMPONENT BUTALBITAL
TRIAPRIN COMPONENT BUTALBITAL
LANORINAL COMPONENT BUTALBITAL
PHRENILIN COMPONENT BUTALBITAL
Butalbitale
Butalbitale [DCIT]
Allylisobutylbarbiturate
5-(2-methylpropyl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
BUTALBITAL (MART.)
Butalbitalum [INN-Latin]
Butalbital (USAN:USP:INN)
BUTALBITAL (USP IMPURITY)
BUTALBITAL CIII (USP-RS)
BUTALBITAL (USP MONOGRAPH)
5-(2-methylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
Butalbital (1.0 mg/mL in Methanol)
Allylisobutylbarbituric acid
Isobutylallylbarbituric acid
4,6-dihydroxy-5-(2-methylpropyl)-5-(prop-2-en-1-yl)-2,5-dihydropyrimidin-2-one
EINECS (201-017-8)
EINECS [201-017-8]
Butalbital (USP/INN)
Isobutylallylbarturic acid
Axocet (Salt/Mix)
CHEMBL454
SCHEMBL79820
DivK1c_000970
GTPL7138
Butalbital, 1mg/ml in Methanol
DTXSID6022711
SCHEMBL21065545
HMS503A21
KBio1_000970
DTXCID10131632
NINDS_000970
HMS3713K20
Butalbital 1.0 mg/ml in Methanol
VFA24396
BUTALBITAL COMPONENT OF BUCET
BUTALBITAL COMPONENT OF ESGIC
BUTALBITAL COMPONENT OF TRIAD
BUTALBITAL COMPONENT OF AXOTAL
BUTALBITAL COMPONENT OF BANCAP
BUTALBITAL COMPONENT OF FEMCET
BUTALBITAL COMPONENT OF TENCON
5-(2-methylpropyl)-5-prop-2-en-1-ylpyrimidine-2,4,6(1H,3H,5H)-trione
AKOS003398680
AKOS015894376
BUTALBITAL COMPONENT OF ANOQUAN
BUTALBITAL COMPONENT OF BUTAPAP
BUTALBITAL COMPONENT OF SEDAPAP
BUTALBITAL COMPONENT OF FIORICET
BUTALBITAL COMPONENT OF FIORINAL
BUTALBITAL COMPONENT OF TRIAPRIN
CCG-220459
DB00241
FB19370
BUTALBITAL COMPONENT OF LANORINAL
BUTALBITAL COMPONENT OF PHRENILIN
IDI1_000970
NCGC00344559-01
5-Allyl-5-isobutyl-barbitursA currencyure
BUTALBITAL COMPONENT OF MEDIGESIC PLUS
NS00010392
D03182
SR-01000872704
Q1606543
SR-01000872704-1
BRD-K71350836-001-01-6
BRD-K71350836-001-02-4
5-allyl-5-isobutylpyrimidine-2,4,6(1H,3H,5H)-trione
pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-isobutyl-
Butalbital, United States Pharmacopeia (USP) Reference Standard
5-(2-Methylpropyl)-5-(2-propen-1-l)-2,4,6(1H,3H,5H)-pyrimidinetrione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-methylpropyl)-5-(2-propen-1-yl)-
201-017-8
5-(2-Methylpropyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione;5-Allyl-5-isobutylbarbituric acid;5-Allyl-5-(2-methylpropyl)ba rbituric acid