4-Amino-3-ethoxybenzamide - ≥95% , CAS No.917909-47-8

CAS: 917909-47-8 Cat. No.: A1028567 Molecular Weight: 180.21 EC Number: 807-192-2 PubChem CID: 63356706

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=CC(=C1)C(=O)N)N
• IUPAC Name: 4-amino-3-ethoxybenzamide
• InChIKey: ITNGANDYYCLWII-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O2/c1-2-13-8-5-6(9(11)12)3-4-7(8)10/h3-5H,2,10H2,1H3,(H2,11,12)
• Isomeric SMILES: CCOC1=C(C=CC(=C1)C(=O)N)N
• PubChem CID: 63356706
• Molecular Weight: 180.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Benzamides Aminophenyl ethers Phenoxy compounds Benzoyl derivatives Aniline and substituted anilines Alkyl aryl ethers Primary carboxylic acid amides Amino acids and derivatives Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzamide - Aminophenyl ether - Benzamide - Phenoxy compound - Aniline or substituted anilines - Benzoyl - Phenol ether - Alkyl aryl ether - Amino acid or derivatives - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene 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: 180.200 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.09 Da
• Monoisotopic Mass: 180.09 Da
• Topological Polar Surface Area: 78.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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