2-Amino-5-bromothiazole-4-carbonitrile - ≥95% , CAS No.944804-79-9

CAS: 944804-79-9 Cat. No.: A734236 PubChem CID: 57634009

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(#N)C1=C(SC(=N1)N)Br
• IUPAC Name: 2-amino-5-bromo-1,3-thiazole-4-carbonitrile
• InChIKey: AWRSBLKVIBXYGO-UHFFFAOYSA-N
• INCHI: 1S/C4H2BrN3S/c5-3-2(1-6)8-4(7)9-3/h(H2,7,8)
• Isomeric SMILES: C(#N)C1=C(SC(=N1)N)Br
• PubChem CID: 57634009

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: Aryl bromides 2-amino-1,3-thiazoles Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Aryl bromide - Aryl halide - 1,3-thiazol-2-amine - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organobromide - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Organonitrogen compound - Primary amine - 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: 204.050 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 202.915 Da
• Monoisotopic Mass: 202.915 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 153.000
• 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