4-(2-Amino-1,3-thiazol-4-yl)-2-methylbenzene-1,3-diol , CAS No.929339-92-4

CAS: 929339-92-4 Cat. No.: A989464 PubChem CID: 27460252

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1O)C2=CSC(=N2)N)O
• IUPAC Name: 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzene-1,3-diol
• InChIKey: QLARRMZZRCSUQS-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O2S/c1-5-8(13)3-2-6(9(5)14)7-4-15-10(11)12-7/h2-4,13-14H,1H3,(H2,11,12)
• Isómeros SMILES: CC1=C(C=CC(=C1O)C2=CSC(=N2)N)O
• PubChem CID: 27460252

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Resorcinols
• Alternative Parents: Ortho cresols Toluenes 2,4-disubstituted thiazoles 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-cresol - Resorcinol - 2,4-disubstituted 1,3-thiazole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Thiazole - Azacycle - Organoheterocyclic compound - Amine - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
• 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

Propiedades químicas y físicas

• Peso molecular: 222.270 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 222.046 Da
• Monoisotopic Mass: 222.046 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 229.000
• 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