3-Benzyl-5-Bromopyrazin-2-Amine - ≥97% , CAS No.174680-55-8

CAS: 174680-55-8 Cat. No.: B700518 Molecular Weight: 264.12

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC2=NC(=CN=C2N)Br
• IUPAC Name: 3-benzyl-5-bromopyrazin-2-amine
• InChIKey: ZHWYHVYXEQYEQV-UHFFFAOYSA-N
• INCHI: 1S/C11H10BrN3/c12-10-7-14-11(13)9(15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14)
• Isomeric SMILES: C1=CC=C(C=C1)CC2=NC(=CN=C2N)Br
• Alternate CAS: 174680-55-8
• Molecular Weight: 264.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrazines
• Alternative Parents: Imidolactams Benzene and substituted derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrazine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrazines. These are organic compounds containing an amino group attached to a pyrazine 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: 264.120 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 263.006 Da
• Monoisotopic Mass: 263.006 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 194.000
• 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