[(3-Phenyl-5-isoxazolyl)methyl]amine oxalate - ≥97% , CAS No.1260835-39-9

CAS: 1260835-39-9 Cat. No.: P937597 Molecular Weight: 264.230

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NOC(=C2)CN.C(=O)(C(=O)O)O
• IUPAC Name: oxalic acid;(3-phenyl-1,2-oxazol-5-yl)methanamine
• InChIKey: IOEDYUDBNPSPAU-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O.C2H2O4/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8;3-1(4)2(5)6/h1-6H,7,11H2;(H,3,4)(H,5,6)
• Molecular Weight: 264.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Dicarboxylic acids and derivatives Benzene and substituted derivatives Isoxazoles Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Azole - Heteroaromatic compound - Isoxazole - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Primary aliphatic amine - Organooxygen compound - Primary amine - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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

Chemical and Physical Properties

• Molecular Weight: 264.230 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 264.075 Da
• Monoisotopic Mass: 264.075 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 19
• 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: 2

XLogP3