5-Ethyl-4-(morpholin-4-ylmethyl)furan-2-carboxylic acid , CAS No.844882-31-1

CAS: 844882-31-1 Cat. No.: E1330995 Molecular Weight: 239.27

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: CCC1=C(C=C(O1)C(=O)O)CN2CCOCC2
• IUPAC Name: 5-ethyl-4-(morpholin-4-ylmethyl)furan-2-carboxylic acid
• InChIKey: RVBGZXGBRRABJE-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO4/c1-2-10-9(7-11(17-10)12(14)15)8-13-3-5-16-6-4-13/h7H,2-6,8H2,1H3,(H,14,15)
• Molecular Weight: 239.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acids
• Alternative Parents: Aralkylamines Morpholines Heteroaromatic compounds Trialkylamines Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid - Aralkylamine - Morpholine - Oxazinane - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
• 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: 239.270 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 239.116 Da
• Monoisotopic Mass: 239.116 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 265.000
• 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