Methyl 4-(morpholine-4-carbonyl)benzoate - ≥98% , CAS No.6724-90-9

CAS: 6724-90-9 Cat. No.: M1364849 PubChem CID: 765828

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)C(=O)N2CCOCC2
• IUPAC Name: methyl 4-(morpholine-4-carbonyl)benzoate
• InChIKey: RBQSIESGVUEHQR-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO4/c1-17-13(16)11-4-2-10(3-5-11)12(15)14-6-8-18-9-7-14/h2-5H,6-9H2,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)C(=O)N2CCOCC2
• Alternate CAS: 6724-90-9
• PubChem CID: 765828

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Morpholine carboxylic acids and derivatives Benzamides Benzoyl derivatives Tertiary carboxylic acid amides Methyl esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzamide - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Morpholine - Oxazinane - Methyl ester - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 249.260 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 249.1 Da
• Monoisotopic Mass: 249.1 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 304.000
• 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