{[3-(4-Methoxyphenyl)-1,2-oxazol-5-yl]methyl}(methyl)amine - ≥95% , CAS No.1040257-99-5

CAS: 1040257-99-5 Cat. No.: M979631 Molecular Weight: 218.250

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNCC1=CC(=NO1)C2=CC=C(C=C2)OC
• IUPAC Name: 1-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-N-methylmethanamine
• InChIKey: MVACDWSLSFIGER-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O2/c1-13-8-11-7-12(14-16-11)9-3-5-10(15-2)6-4-9/h3-7,13H,8H2,1-2H3
• Molecular Weight: 218.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Aralkylamines Alkyl aryl ethers Isoxazoles Heteroaromatic compounds Oxacyclic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Isoxazole - Oxacycle - Secondary aliphatic amine - Ether - Azacycle - Secondary amine - Organoheterocyclic compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 218.250 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 218.106 Da
• Monoisotopic Mass: 218.106 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 205.000
• 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