Progabide acid , CAS No.62665-97-8

CAS: 62665-97-8 Cat. No.: P1040239 Molecular Weight: 335.76 PubChem CID: 44114

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=NCCCC(=O)O)C2=C(C=CC(=C2)F)O)Cl
• IUPAC Name: 4-[[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methylidene]amino]butanoic acid
• InChIKey: RRAXPPHKWFOGGL-UHFFFAOYSA-N
• INCHI: 1S/C17H15ClFNO3/c18-12-5-3-11(4-6-12)17(20-9-1-2-16(22)23)14-10-13(19)7-8-15(14)21/h3-8,10,21H,1-2,9H2,(H,22,23)
• Isomeric SMILES: C1=CC(=CC=C1C(=NCCCC(=O)O)C2=C(C=CC(=C2)F)O)Cl
• PubChem CID: 44114
• Molecular Weight: 335.76

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: P-fluorophenols 1-hydroxy-2-unsubstituted benzenoids Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Secondary ketimines Azomethines Carboxylic acid salts Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic salts Organopnictogen compounds Organic zwitterions Carbonyl compounds Organochlorides Organic oxides Hydrocarbon derivatives Organofluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - 4-fluorophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Fluorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl fluoride - Aryl halide - Azomethine - Secondary ketimine - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 335.800 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 335.072 Da
• Monoisotopic Mass: 335.072 Da
• Topological Polar Surface Area: 69.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 424.000
• 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