Adenosine antagonist-1 - ≥99% , CAS No.431040-19-6

CAS: 431040-19-6 Cat. No.: A985284 PubChem CID: 10291948

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=NC=CN1C2=C(N=C(S2)NC3=NC=CN=C3)C4=CC=CC(=C4)C#N
• IUPAC Name: 3-[5-(2-methylimidazol-1-yl)-2-(pyrazin-2-ylamino)-1,3-thiazol-4-yl]benzonitrile
• InChIKey: YNGFNKUXMJZNCR-UHFFFAOYSA-N
• INCHI: 1S/C18H13N7S/c1-12-21-7-8-25(12)17-16(14-4-2-3-13(9-14)10-19)24-18(26-17)23-15-11-20-5-6-22-15/h2-9,11H,1H3,(H,22,23,24)
• Isomeric SMILES: CC1=NC=CN1C2=C(N=C(S2)NC3=NC=CN=C3)C4=CC=CC(=C4)C#N
• PubChem CID: 10291948

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4,5-trisubstituted thiazoles
• Alternative Parents: Benzonitriles Aminopyrazines N-substituted imidazoles Imidolactams 2-amino-1,3-thiazoles Heteroaromatic compounds Secondary amines Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Benzonitrile - Aminopyrazine - Monocyclic benzene moiety - N-substituted imidazole - Pyrazine - Benzenoid - Imidolactam - 1,3-thiazol-2-amine - Imidazole - Heteroaromatic compound - Nitrile - Carbonitrile - Secondary amine - Azacycle - Cyanide - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
• 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: 359.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 359.095 Da
• Monoisotopic Mass: 359.095 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 523.000
• 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