Pyrimidine-2-carboximidamide - ≥95% , CAS No.45695-56-5

CAS: 45695-56-5 Cat. No.: P710307 Molecular Weight: 122.13 PubChem CID: 9794060

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 528756359
• Canonical Smiles: C1=CN=C(N=C1)C(=N)N
• IUPAC Name: pyrimidine-2-carboximidamide
• InChIKey: SZSKAHAHBFDQKN-UHFFFAOYSA-N
• INCHI: 1S/C5H6N4/c6-4(7)5-8-2-1-3-9-5/h1-3H,(H3,6,7)
• Isomeric SMILES: C1=CN=C(N=C1)C(=N)N
• PubChem CID: 9794060
• Molecular Weight: 122.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidines and pyrimidine derivatives
• Alternative Parents: Heteroaromatic compounds Carboximidamides Carboxamidines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine - Heteroaromatic compound - Azacycle - Carboximidamide - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. These are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms.
• 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

• Melt Point(°C): 162-164°
• Molecular Weight: 122.130 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 122.059 Da
• Monoisotopic Mass: 122.059 Da
• Topological Polar Surface Area: 75.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 106.000
• 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