5-[(Dimethylamino)methyl]-2-furoic acid - ≥95% , CAS No.86649-59-4

CAS: 86649-59-4 Cat. No.: D1368527 Molecular Weight: 169.18 PubChem CID: 806438

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)CC1=CC=C(O1)C(=O)O
• IUPAC Name: 5-[(dimethylamino)methyl]furan-2-carboxylic acid
• InChIKey: LLPIDIFMBNAYOD-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO3/c1-9(2)5-6-3-4-7(12-6)8(10)11/h3-4H,5H2,1-2H3,(H,10,11)
• Isomeric SMILES: CN(C)CC1=CC=C(O1)C(=O)O
• PubChem CID: 806438
• Molecular Weight: 169.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Sugar amino acids and derivatives
            • Level7 Furanoid amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Sugar amino acids and derivatives
• Direct Parent: Furanoid amino acids and derivatives
• Alternative Parents: Furoic acids Aralkylamines Heteroaromatic compounds Trialkylamines Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furanoid amino acid - Furoic acid or derivatives - Furoic acid - Aralkylamine - Furan - Heteroaromatic compound - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Amine - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furanoid amino acids and derivatives. These are sugar amino acids containing a furan ring.
• 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: 169.180 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 169.074 Da
• Monoisotopic Mass: 169.074 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• 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