(2-Amino-4-methyl-1,3-oxazol-5-yl)(phenyl)methanol , CAS No.113304-36-2

CAS: 113304-36-2 Cat. No.: A1286834 Molecular Weight: 204.23 PubChem CID: 2768645

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(OC(=N1)N)C(C2=CC=CC=C2)O
• IUPAC Name: (2-amino-4-methyl-1,3-oxazol-5-yl)-phenylmethanol
• InChIKey: FASVISFMVZDJNP-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O2/c1-7-10(15-11(12)13-7)9(14)8-5-3-2-4-6-8/h2-6,9,14H,1H3,(H2,12,13)
• Isomeric SMILES: CC1=C(OC(=N1)N)C(C2=CC=CC=C2)O
• PubChem CID: 2768645
• Molecular Weight: 204.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4,5-trisubstituted oxazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-oxazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Secondary alcohol - Oxacycle - Azacycle - Organic nitrogen compound - Organopnictogen compound - Aromatic alcohol - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Alcohol - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. These are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
• 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: 204.220 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 204.09 Da
• Monoisotopic Mass: 204.09 Da
• Topological Polar Surface Area: 72.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1