(4-Ethynylphenyl)(morpholino)methanone - ≥98% , CAS No.851895-20-0

CAS: 851895-20-0 Cat. No.: E1054787 Molecular Weight: 215.25 PubChem CID: 57764578

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C#CC1=CC=C(C=C1)C(=O)N2CCOCC2
• IUPAC Name: (4-ethynylphenyl)-morpholin-4-ylmethanone
• InChIKey: YQKWBFZGLGMZCT-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO2/c1-2-11-3-5-12(6-4-11)13(15)14-7-9-16-10-8-14/h1,3-6H,7-10H2
• Isomeric SMILES: C#CC1=CC=C(C=C1)C(=O)N2CCOCC2
• PubChem CID: 57764578
• Molecular Weight: 215.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholine carboxylic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Acetylides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Acetylide - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or 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: 215.250 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 215.095 Da
• Monoisotopic Mass: 215.095 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 290.000
• 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