Phenol, 2-(2-amino-4-thiazolyl)-4-methyl- , CAS No.103037-98-5

CAS: 103037-98-5 Cat. No.: P999584 Molecular Weight: 206.270

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)O)C2=CSC(=N2)N
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-4-methylphenol
• InChIKey: JMLQQWPWAGJCEQ-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2OS/c1-6-2-3-9(13)7(4-6)8-5-14-10(11)12-8/h2-5,13H,1H3,(H2,11,12)
• Molecular Weight: 206.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Para cresols
• Alternative Parents: Toluenes 2,4-disubstituted thiazoles 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: P-cresol - 2,4-disubstituted 1,3-thiazole - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - 1,3-thiazol-2-amine - Azole - Thiazole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Amine - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
• 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: 206.270 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 206.051 Da
• Monoisotopic Mass: 206.051 Da
• Topological Polar Surface Area: 87.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 203.000
• 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