(S)-3，6-diethoxy-2-isopropyl-2，5-dihydropyrazine - ≥98% , CAS No.134870-62-5

CAS: 134870-62-5 Cat. No.: D691084 Molecular Weight: 212.29 EC Number: 980-391-0 PubChem CID: 11020211

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC1=NC(C(=NC1)OCC)C(C)C
• IUPAC Name: (2S)-3,6-diethoxy-2-propan-2-yl-2,5-dihydropyrazine
• InChIKey: HRAZLOIRFUQOPL-JTQLQIEISA-N
• INCHI: 1S/C11H20N2O2/c1-5-14-9-7-12-11(15-6-2)10(13-9)8(3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1
• Isomeric SMILES: CCOC1=N[C@H](C(=NC1)OCC)C(C)C
• PubChem CID: 11020211
• Molecular Weight: 212.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboximidic acids and derivatives
      • Subclass Imidoesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboximidic acids and derivatives
• Subclass: Imidoesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidolactones
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Imidolactone - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidolactones. These are cyclic organooxygen compounds with the general structure R(=N)OR' where the central carbon atom is part of a ring, and R,R' = organyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 212.290 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 212.152 Da
• Monoisotopic Mass: 212.152 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 259.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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