3H-Spiro[isobenzofuran-1,3'-piperidin]-3-one - ≥95% , CAS No.189321-67-3

CAS: 189321-67-3 Cat. No.: H1039265 Molecular Weight: 203.240

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2(CNC1)C3=CC=CC=C3C(=O)O2
• IUPAC Name: spiro[2-benzofuran-3,3'-piperidine]-1-one
• InChIKey: TZVXKRQCQSKVAY-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO2/c14-11-9-4-1-2-5-10(9)12(15-11)6-3-7-13-8-12/h1-2,4-5,13H,3,6-8H2
• Molecular Weight: 203.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Isobenzofurans Aralkylamines Piperidines Benzenoids Amino acids and derivatives Carboxylic acid esters Lactones Dialkylamines Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Isobenzofuranone - Phthalide - Isocoumaran - Isobenzofuran - Aralkylamine - Piperidine - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Oxacycle - Secondary amine - Azacycle - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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: 203.240 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 203.095 Da
• Monoisotopic Mass: 203.095 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 279.000
• 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: 1