5-(Aminomethyl)furan-3-carboxylic acid hydrochloride , CAS No.944467-90-7

CAS: 944467-90-7 Cat. No.: A1254337 Peso molecular: 177.59 PubChem CID: 17352633

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=C(OC=C1C(=O)O)CN.Cl
• IUPAC Name: 5-(aminomethyl)furan-3-carboxylic acid;hydrochloride
• InChIKey: XKTGUJUIUBHPGF-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO3.ClH/c7-2-5-1-4(3-10-5)6(8)9;/h1,3H,2,7H2,(H,8,9);1H
• Isómeros SMILES: C1=C(OC=C1C(=O)O)CN.Cl
• PubChem CID: 17352633
• Peso molecular: 177.59

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 Heteroaromatic compounds Amino acids Oxacyclic compounds Carboxylic acids Organooxygen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid - Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - Aralkylamine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrochloride - Hydrocarbon derivative - 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: 177.580 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 177.019 Da
• Monoisotopic Mass: 177.019 Da
• Topological Polar Surface Area: 76.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 137.000
• 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: 2

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