3-(4-Hydrazinylphenyl)propanoic acid - ≥95% , CAS No.105323-52-2

CAS: 105323-52-2 Cat. No.: H1030967 Peso molecular: 216.66 PubChem CID: 15591364

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1CCC(=O)O)NN
• IUPAC Name: 3-(4-hydrazinylphenyl)propanoic acid
• InChIKey: AMMPQWOKQYHCHO-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O2/c10-11-8-4-1-7(2-5-8)3-6-9(12)13/h1-2,4-5,11H,3,6,10H2,(H,12,13)
• Isómeros SMILES: C1=CC(=CC=C1CCC(=O)O)NN
• PubChem CID: 15591364
• Peso molecular: 216.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Phenylhydrazines Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Hydrazines and derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Phenylhydrazine - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Hydrazine derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic 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

Propiedades químicas y físicas

• Peso molecular: 180.200 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 180.09 Da
• Monoisotopic Mass: 180.09 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 165.000
• 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