2-Methyl-5-morpholin-4-ylmethyl-furan-3-carboxylic acid , CAS No.309271-37-2

CAS: 309271-37-2 Cat. No.: M1051926 Peso molecular: 225.244 PubChem CID: 586928

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(O1)CN2CCOCC2)C(=O)O
• IUPAC Name: 2-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxylic acid
• InChIKey: PKBZNPNFTAYUHE-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO4/c1-8-10(11(13)14)6-9(16-8)7-12-2-4-15-5-3-12/h6H,2-5,7H2,1H3,(H,13,14)
• Isómeros SMILES: CC1=C(C=C(O1)CN2CCOCC2)C(=O)O
• PubChem CID: 586928
• Peso molecular: 225.244

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acids
• Alternative Parents: Furan-3-carboxylic acids 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: Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - Furoic acid - Aralkylamine - Morpholine - Oxazinane - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 225.240 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 225.1 Da
• Monoisotopic Mass: 225.1 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 252.000
• 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