Elpetrigine - ≥98% , CAS No.212778-82-0

CAS: 212778-82-0 Cat. No.: E1046330 Formula: C₁₀H₇Cl₃N₄ Molecular Weight: 289.5 PubChem CID: 9926001

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

ALogP

2.6

Names and Identifiers

Canonical Smiles

C1=C(C=C(C(=C1C2=NC=C(N=C2N)N)Cl)Cl)Cl

IUPAC Name

3-(2,3,5-trichlorophenyl)pyrazine-2,6-diamine

InChIKey

NNXUYJFHOVCRSM-UHFFFAOYSA-N

INCHI

1S/C10H7Cl3N4/c11-4-1-5(8(13)6(12)2-4)9-10(15)17-7(14)3-16-9/h1-3H,(H4,14,15,17)

Isomeric SMILES

C1=C(C=C(C(=C1C2=NC=C(N=C2N)N)Cl)Cl)Cl

Alternate CAS

212778-82-0

PubChem CID

9926001

MeSH Entry Terms

3-(2,3,5-trichlorophenyl)pyrazine-2,6-diamine;JZP-4

Molecular Weight

289.5

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: Chlorobenzenes Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrazine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Imidolactam - Heteroaromatic compound - Azacycle - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organonitrogen compound - Primary amine - Amine - Organic nitrogen compound - 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: 289.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 287.974 Da
• Monoisotopic Mass: 287.974 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 268.000
• 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