3-Amino-4-chloro-N-(2-furylmethyl)benzamide - ≥95% , CAS No.852839-94-2

CAS: 852839-94-2 Cat. No.: A691559 Molecular Weight: 250.68 PubChem CID: 4784704

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 1.7

Names and Identifiers

• Canonical Smiles: C1=COC(=C1)CNC(=O)C2=CC(=C(C=C2)Cl)N
• IUPAC Name: 3-amino-4-chloro-N-(furan-2-ylmethyl)benzamide
• InChIKey: RPJRPRMXOSCORN-UHFFFAOYSA-N
• INCHI: 1S/C12H11ClN2O2/c13-10-4-3-8(6-11(10)14)12(16)15-7-9-2-1-5-17-9/h1-6H,7,14H2,(H,15,16)
• Isomeric SMILES: C1=COC(=C1)CNC(=O)C2=CC(=C(C=C2)Cl)N
• PubChem CID: 4784704
• Molecular Weight: 250.68

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: 4-halobenzoic acids and derivatives Benzamides Aniline and substituted anilines Benzoyl derivatives Chlorobenzenes Primary aromatic amines Aryl chlorides Furans Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzamide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Primary aromatic amine - Heteroaromatic compound - Furan - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Primary amine - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic 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: 250.680 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 250.051 Da
• Monoisotopic Mass: 250.051 Da
• Topological Polar Surface Area: 68.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 275.000
• 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