Ethyl 4-ureidobenzoate - ≥97% , CAS No.13289-38-8

CAS: 13289-38-8 Cat. No.: E697371 Molecular Weight: 208.22 PubChem CID: 319298

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)NC(=O)N
• IUPAC Name: ethyl 4-(carbamoylamino)benzoate
• InChIKey: HLVGAFHZUPLCML-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O3/c1-2-15-9(13)7-3-5-8(6-4-7)12-10(11)14/h3-6H,2H2,1H3,(H3,11,12,14)
• Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)N
• PubChem CID: 319298
• Molecular Weight: 208.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: N-phenylureas Benzoyl derivatives Ureas Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - N-phenylurea - Benzoyl - Carboxylic acid ester - Carbonic acid derivative - Urea - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic 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

• Sensitivity: light & Moisture sensitive
• Molecular Weight: 208.210 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 208.085 Da
• Monoisotopic Mass: 208.085 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 235.000
• 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