5-Amino-2-(6-methylbenzo[d]oxazol-2-yl)phenol - ≥95% , CAS No.313645-14-6

CAS: 313645-14-6 Cat. No.: A1343000 Peso molecular: 240.26 PubChem CID: 762782

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=C(C=C1)N=C(O2)C3=C(C=C(C=C3)N)O
• IUPAC Name: 5-amino-2-(6-methyl-1,3-benzoxazol-2-yl)phenol
• InChIKey: WCLVOVYJAPLNEZ-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O2/c1-8-2-5-11-13(6-8)18-14(16-11)10-4-3-9(15)7-12(10)17/h2-7,17H,15H2,1H3
• Isómeros SMILES: CC1=CC2=C(C=C1)N=C(O2)C3=C(C=C(C=C3)N)O
• PubChem CID: 762782
• Peso molecular: 240.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Benzoxazoles m-Aminophenols Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,3-oxazole - Benzoxazole - Aminophenol - M-aminophenol - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Amine - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
• 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: 240.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 240.09 Da
• Monoisotopic Mass: 240.09 Da
• Topological Polar Surface Area: 72.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 300.000
• 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