Ethyl4-benzylmorpholine-2-carboxylate - ≥95% , CAS No.135072-32-1

CAS: 135072-32-1 Cat. No.: E190654 Molecular Weight: 249.31

GRADE & PURITY ≥95%

Synonyms

Ethyl 4-Benzyl-2-morpholinecarboxylate | MFCD14584462 | JDVADOGJQJZIOJ-UHFFFAOYSA-N | SCHEMBL2904781 | 4-(phenylmethyl)-2-Morpholinecarboxylic acid ethyl ester | DTXSID30910582 | A806879 | DS-11753 | SY006474 | Ethyl4-benzylmorpholine-2-carboxylate | 2-Mo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethyl 4-Benzyl-2-morpholinecarboxylate | MFCD14584462 | JDVADOGJQJZIOJ-UHFFFAOYSA-N | SCHEMBL2904781 | 4-(phenylmethyl)-2-Morpholinecarboxylic acid ethyl ester | DTXSID30910582 | A806879 | DS-11753 | SY006474 | Ethyl4-benzylmorpholine-2-carboxylate | 2-Mo

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CN(CCO1)CC2=CC=CC=C2
• IUPAC Name: ethyl 4-benzylmorpholine-2-carboxylate
• InChIKey: JDVADOGJQJZIOJ-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO3/c1-2-17-14(16)13-11-15(8-9-18-13)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
• Isomeric SMILES: CCOC(=O)C1CN(CCO1)CC2=CC=CC=C2
• Molecular Weight: 249.31
• Reaxy-Rn: 4353349
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4353349&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines
        • Level5 Morpholine carboxylic acids and derivatives
          • Level6 Morpholine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Morpholine carboxylic acids and derivatives
• Direct Parent: Morpholine carboxylic acids
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Trialkylamines Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Morpholine-2-carboxylic acid - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholine carboxylic acids. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups.
• 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: 249.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 249.136 Da
• Monoisotopic Mass: 249.136 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 264.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1