4-Aminomethyl-5-isobutyl-2-methyl-furan-3-carboxylic acid , CAS No.799264-70-3

CAS: 799264-70-3 Cat. No.: A1042883 Molecular Weight: 211.260

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C(O1)CC(C)C)CN)C(=O)O
• IUPAC Name: 4-(aminomethyl)-2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
• InChIKey: UDHBELQCCIULDQ-UHFFFAOYSA-N
• INCHI: 1S/C11H17NO3/c1-6(2)4-9-8(5-12)10(11(13)14)7(3)15-9/h6H,4-5,12H2,1-3H3,(H,13,14)
• Molecular Weight: 211.260

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: Furan-3-carboxylic acids Aralkylamines Heteroaromatic compounds Carboxylic acid salts Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic salts Organic oxides Monoalkylamines 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 - Carboxylic acid salt - Amino acid - Carboxylic acid derivative - Oxacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic zwitterion - Primary amine - Organooxygen compound - Organonitrogen compound - Organic salt - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - 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: 211.260 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 211.121 Da
• Monoisotopic Mass: 211.121 Da
• Topological Polar Surface Area: 76.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 230.000
• 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