Benzobarbital - Moligand™,≥99% , CAS No.744-80-9

CAS: 744-80-9 Cat. No.: B693524 Molecular Weight: 336.35 PubChem CID: 12938

GRADE & PURITY Moligand™, ≥99%

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

Benzobarbital is an active low-toxicity inductor of the liver monooxygenase system. Benzobarbital raises cytochrome P-450 concentration. Benzobarbital can be used in the research of post-ischemic liver disease.

Specifications

Specifications & Purity

Moligand™, ≥99%

Storage

Room temperature, Desiccated

Shipped In

Normal

Grade

Moligand™

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: 1-benzoyl-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
• InChIKey: QMOWPJIFTHVQMB-UHFFFAOYSA-N
• INCHI: 1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)
• Isomeric SMILES: CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3
• PubChem CID: 12938
• Molecular Weight: 336.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Barbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidones
• Direct Parent: Barbituric acid derivatives
• Alternative Parents: Benzoic acids and derivatives Benzoyl derivatives N-acyl ureas N-substituted carboxylic acid imides Diazinanes Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Barbiturate - Benzoic acid or derivatives - Benzoyl - Ureide - N-acyl urea - Monocyclic benzene moiety - 1,3-diazinane - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as barbituric acid derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 336.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 336.111 Da
• Monoisotopic Mass: 336.111 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 576.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1