5-(Morpholin-4-yl)-2,3-dihydro-1H-inden-1-one - ≥95% , CAS No.760995-19-5

CAS: 760995-19-5 Cat. No.: M1327182 Molecular Weight: 217.27 PubChem CID: 46172875

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(=O)C2=C1C=C(C=C2)N3CCOCC3
• IUPAC Name: 5-morpholin-4-yl-2,3-dihydroinden-1-one
• InChIKey: KOKWAPWBFRGMKH-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO2/c15-13-4-1-10-9-11(2-3-12(10)13)14-5-7-16-8-6-14/h2-3,9H,1,4-8H2
• Isomeric SMILES: C1CC(=O)C2=C1C=C(C=C2)N3CCOCC3
• PubChem CID: 46172875
• Molecular Weight: 217.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Dialkylarylamines Aryl alkyl ketones Morpholines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indanone - Tertiary aliphatic/aromatic amine - Aryl ketone - Aryl alkyl ketone - Dialkylarylamine - Morpholine - Oxazinane - Ketone - Tertiary amine - Oxacycle - Ether - Dialkyl ether - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aldehyde - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone group.
• 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: 217.260 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 217.11 Da
• Monoisotopic Mass: 217.11 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 273.000
• 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