3-(Aminomethyl)-5-tert-butylfuran-2-carboxylic acid , CAS No.799264-87-2

CAS: 799264-87-2 Cat. No.: A1343073 Peso molecular: 197.23 Número EC: 888-506-5

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C1=CC(=C(O1)C(=O)O)CN
• IUPAC Name: 3-(aminomethyl)-5-tert-butylfuran-2-carboxylic acid
• InChIKey: KUFIAZNIYKWTCJ-UHFFFAOYSA-N
• INCHI: 1S/C10H15NO3/c1-10(2,3)7-4-6(5-11)8(14-7)9(12)13/h4H,5,11H2,1-3H3,(H,12,13)
• Peso molecular: 197.23

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: Aralkylamines Heteroaromatic compounds Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid - Aralkylamine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Organic oxide - 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: 197.230 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 197.105 Da
• Monoisotopic Mass: 197.105 Da
• Topological Polar Surface Area: 76.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 222.000
• 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