Methyl 4-(2-morpholin-4-YL-ethoxy)benzoate , CAS No.92501-87-6

CAS: 92501-87-6 Cat. No.: M1312621 Molecular Weight: 265.3

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)OCCN2CCOCC2
• IUPAC Name: methyl 4-(2-morpholin-4-ylethoxy)benzoate
• InChIKey: QNUQDDPNECMPAT-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO4/c1-17-14(16)12-2-4-13(5-3-12)19-11-8-15-6-9-18-10-7-15/h2-5H,6-11H2,1H3
• Molecular Weight: 265.3

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: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Morpholines Methyl esters Trialkylamines Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Morpholine - Oxazinane - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Amine - Organic nitrogen compound - Organic oxygen 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: 265.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 265.131 Da
• Monoisotopic Mass: 265.131 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 271.000
• 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