N-(prop-2-yn-1-yl)morpholine-4-carboxamide - ≥95% , CAS No.643083-75-4

CAS: 643083-75-4 Cat. No.: N971957 Molecular Weight: 168.190 EC Number: 972-288-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C#CCNC(=O)N1CCOCC1
• IUPAC Name: N-prop-2-ynylmorpholine-4-carboxamide
• InChIKey: CJIKWUXDVNYLJN-UHFFFAOYSA-N
• INCHI: 1S/C8H12N2O2/c1-2-3-9-8(11)10-4-6-12-7-5-10/h1H,3-7H2,(H,9,11)
• Molecular Weight: 168.190

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: Ureas Tertiary amines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Morpholine-4-carboxylic acid or derivatives - Tertiary amine - Urea - Dialkyl ether - Ether - Acetylide - Azacycle - Oxacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Aliphatic 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: 168.190 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 168.09 Da
• Monoisotopic Mass: 168.09 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 200.000
• 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