2-Amino-5-ethoxybenzamide - ≥98% , CAS No.1250898-29-3

CAS: 1250898-29-3 Cat. No.: A1004203 Molecular Weight: 180.2 EC Number: 110-616-2 PubChem CID: 53534939

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC1=CC(=C(C=C1)N)C(=O)N
• IUPAC Name: 2-amino-5-ethoxybenzamide
• InChIKey: PQNHPVCPFBUZRI-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O2/c1-2-13-6-3-4-8(10)7(5-6)9(11)12/h3-5H,2,10H2,1H3,(H2,11,12)
• Isomeric SMILES: CCOC1=CC(=C(C=C1)N)C(=O)N
• PubChem CID: 53534939
• Molecular Weight: 180.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Anthranilamides
• Alternative Parents: 2-aminobenzamides Aminophenyl ethers Phenoxy compounds Benzoyl derivatives Aniline and substituted anilines Alkyl aryl ethers Vinylogous amides Primary carboxylic acid amides Amino acids and derivatives Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anthranilamide - Aminobenzamide - Aminobenzoic acid or derivatives - 2-aminobenzamide - Aminophenyl ether - Phenoxy compound - Benzoyl - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Vinylogous amide - 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 - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of 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: 0.600
• 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