Acetamide, N-(2-methoxycarbonylfuryl)- - ≥95% , CAS No.31230-24-7

CAS: 31230-24-7 Cat. No.: A1357208 Molecular Weight: 183.16 PubChem CID: 35757

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: CC(=O)NC1=CC=C(O1)C(=O)OC
• IUPAC Name: methyl 5-acetamidofuran-2-carboxylate
• InChIKey: QNNUFCFGWWVMMX-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO4/c1-5(10)9-7-4-3-6(13-7)8(11)12-2/h3-4H,1-2H3,(H,9,10)
• Isomeric SMILES: CC(=O)NC1=CC=C(O1)C(=O)OC
• PubChem CID: 35757
• Molecular Weight: 183.16

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 acid esters
• Alternative Parents: N-acetylarylamines Methyl esters Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid ester - N-acetylarylamine - N-arylamide - Methyl ester - Heteroaromatic compound - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
• 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: 183.160 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 183.053 Da
• Monoisotopic Mass: 183.053 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 216.000
• 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