3-((Tert-butoxycarbonyl)amino)pyrazine-2-carboxylic acid - ≥98% , CAS No.941316-90-1

CAS: 941316-90-1 Cat. No.: T930729 Molecular Weight: 239.230 EC Number: 833-391-9

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1=NC=CN=C1C(=O)O
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazine-2-carboxylic acid
• InChIKey: FYMXMLSCEGBHRW-UHFFFAOYSA-N
• INCHI: 1S/C10H13N3O4/c1-10(2,3)17-9(16)13-7-6(8(14)15)11-4-5-12-7/h4-5H,1-3H3,(H,14,15)(H,12,13,16)
• Molecular Weight: 239.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrazines
        • Level5 Pyrazine carboxylic acids and derivatives
          • Level6 Pyrazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Pyrazine carboxylic acids and derivatives
• Direct Parent: Pyrazine carboxylic acids
• Alternative Parents: Imidolactams Vinylogous amides Heteroaromatic compounds Carbamate esters Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine carboxylic acid - Imidolactam - Carbamic acid ester - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazine carboxylic acids. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid 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

Chemical and Physical Properties

• Molecular Weight: 239.230 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 239.091 Da
• Monoisotopic Mass: 239.091 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 300.000
• 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