N-[(4-chlorophenyl)methyl]pyrazin-2-amine - ≥90% , CAS No.78675-97-5

CAS: 78675-97-5 Cat. No.: N1027140 Molecular Weight: 219.67 PubChem CID: 3849617

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CNC2=NC=CN=C2)Cl
• IUPAC Name: N-[(4-chlorophenyl)methyl]pyrazin-2-amine
• InChIKey: TYIVUMPBFZGFPS-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClN3/c12-10-3-1-9(2-4-10)7-15-11-8-13-5-6-14-11/h1-6,8H,7H2,(H,14,15)
• Isomeric SMILES: C1=CC(=CC=C1CNC2=NC=CN=C2)Cl
• PubChem CID: 3849617
• Molecular Weight: 219.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylamines
• Alternative Parents: Chlorobenzenes Aminopyrazines Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Aminopyrazine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Imidolactam - Pyrazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine 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: 219.670 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 219.056 Da
• Monoisotopic Mass: 219.056 Da
• Topological Polar Surface Area: 37.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 181.000
• 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