(S)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine - ≥97% , CAS No.78342-42-4

CAS: 78342-42-4 Cat. No.: D111782 Molecular Weight: 184.24 Beilstein Registry Number: 3650245 EC Number: 680-195-2

GRADE & PURITY ≥97%

Synonyms

(S)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine | (S)-2,5-dihydro-3,6-dimethoxy-2-iso-propylpyrazine | (S)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine, >=97.0% (GC) | (2S)-2,5-Dihydro-3,6-dimethoxy-2-(1-methylethyl)pyrazine | (S)-2-Isopropyl-3,6-dimet

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(S)-2, 5-Dihydro-3, 6-dimethoxy-2-isopropylpyrazine | (S)-2, 5-dihydro-3, 6-dimethoxy-2-iso-propylpyrazine | (S)-2, 5-Dihydro-3, 6-dimethoxy-2-isopropylpyrazine, >=97.0% (GC) | (2S)-2, 5-Dihydro-3, 6-dimethoxy-2-(1-methylethyl)pyrazine | (S)-2-Isopropyl-3, 6-dimet

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504760039
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760039
• Canonical Smiles: CC(C)C1C(=NCC(=N1)OC)OC
• IUPAC Name: (2S)-3,6-dimethoxy-2-propan-2-yl-2,5-dihydropyrazine
• InChIKey: FCFWEOGTZZPCTO-QMMMGPOBSA-N
• INCHI: 1S/C9H16N2O2/c1-6(2)8-9(13-4)10-5-7(11-8)12-3/h6,8H,5H2,1-4H3/t8-/m0/s1
• Isomeric SMILES: CC(C)[C@H]1C(=NCC(=N1)OC)OC
• WGK Germany: 3
• Molecular Weight: 184.24
• Beilstein: 3650245
• Reaxy-Rn: 14236589
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14236589&ln=

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 Organopnictogen 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 - Organopnictogen 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

Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: 104 ° (C=1, EtOH)
• Molecular Weight: 184.240 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 184.121 Da
• Monoisotopic Mass: 184.121 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 234.000
• 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