2,5-Dibenzyl-3-hydroxy-6-methoxypyrazine - ≥98% , CAS No.132213-65-1

CAS: 132213-65-1 Cat. No.: D974304 PubChem CID: 10494866

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(NC(=O)C(=N1)CC2=CC=CC=C2)CC3=CC=CC=C3
• IUPAC Name: 3,6-dibenzyl-5-methoxy-1H-pyrazin-2-one
• InChIKey: HDGSSKSUEFFBRK-UHFFFAOYSA-N
• INCHI: 1S/C19H18N2O2/c1-23-19-17(13-15-10-6-3-7-11-15)20-18(22)16(21-19)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,20,22)
• Isómeros SMILES: COC1=C(NC(=O)C(=N1)CC2=CC=CC=C2)CC3=CC=CC=C3
• CAS alternativo: 132213-65-1
• PubChem CID: 10494866
• Términos de entrada MeSH: 3,6-DBHM-pyrazine;3,6-dibenzyl-2-hydroxy-5-methoxypyrazine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxypyrazines
• Alternative Parents: Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methoxypyrazine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Ether - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 306.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 306.137 Da
• Monoisotopic Mass: 306.137 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 484.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1