Pulcherriminic acid - ≥98% , CAS No.957-86-8

CAS: 957-86-8 Cat. No.: P961077 PubChem CID: 3083664

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)CC1=C([N+](=C(C(=O)N1O)CC(C)C)[O-])O
• IUPAC Name: 1,5-dihydroxy-3,6-bis(2-methylpropyl)-4-oxidopyrazin-4-ium-2-one
• InChIKey: BUHPPQFOKKRDPX-UHFFFAOYSA-N
• INCHI: 1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,15,17H,5-6H2,1-4H3
• Isomeric SMILES: CC(C)CC1=C([N+](=C(C(=O)N1O)CC(C)C)[O-])O
• Alternate CAS: 957-86-8
• PubChem CID: 3083664
• MeSH Entry Terms: 2,5-diisobutyl-3,6-dihydroxy-pyrazine-1,4-dioxide;pulcherriminic acid

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrazinium compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazinium compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazinium compounds
• Alternative Parents: Pyrazines Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazinium - Pyrazine - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazinium compounds. These are organic aromatic compounds containing a pyriazinium 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

Chemical and Physical Properties

• Molecular Weight: 256.300 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 256.142 Da
• Monoisotopic Mass: 256.142 Da
• Topological Polar Surface Area: 89.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 410.000
• 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