3-(Piperidin-4-yl)indolin-2-one hydrochloride - ≥95% , CAS No.79098-85-4

CAS: 79098-85-4 Cat. No.: I730686 Molecular Weight: 252.74 EC Number: 835-555-5 PubChem CID: 22380644

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNCCC1C2C3=CC=CC=C3NC2=O.Cl
• IUPAC Name: 3-piperidin-4-yl-1,3-dihydroindol-2-one;hydrochloride
• InChIKey: DEABHZRRJGJLKA-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O.ClH/c16-13-12(9-5-7-14-8-6-9)10-3-1-2-4-11(10)15-13;/h1-4,9,12,14H,5-8H2,(H,15,16);1H
• Isomeric SMILES: C1CNCCC1C2C3=CC=CC=C3NC2=O.Cl
• PubChem CID: 22380644
• Molecular Weight: 252.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Delta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Delta amino acids and derivatives
• Alternative Parents: Indolines Aralkylamines Piperidines Benzenoids Secondary carboxylic acid amides Lactams Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Delta amino acid or derivatives - Indole or derivatives - Dihydroindole - Aralkylamine - Piperidine - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Azacycle - Secondary aliphatic amine - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrochloride - Organic nitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
• 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: 252.740 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 252.103 Da
• Monoisotopic Mass: 252.103 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 273.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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