3,4,5,6,7,8-Hexahydro-2(1H)-quinolinone - ≥97% , CAS No.10333-11-6

CAS: 10333-11-6 Cat. No.: H468538 Molecular Weight: 151.21 EC Number: 623-111-1

GRADE & PURITY ≥97%

Synonyms

SCHEMBL1763886 | 1,2,3,4,5,6,7,8-octahydroquinolin-2-one | 2,5-Dimethoxy-4-(propylthio)benzeneethanaminehydrochloride | QKNPGPYFWRUKRM-UHFFFAOYSA-N | 3,4,5,6,7,8-HEXAHYDRO-2(1H)-QUINOLINONE,97% | 3,4,5,6,7,8-Hexahydro-2(1H)-quinolinone, 97% | FT-0722315 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Description

3,4,5,6,7,8-Hexahydro-2(1H)-quinolinone may be used in chemical synthesis.

Specifications

Synonyms

SCHEMBL1763886 | 1, 2, 3, 4, 5, 6, 7, 8-octahydroquinolin-2-one | 2, 5-Dimethoxy-4-(propylthio)benzeneethanaminehydrochloride | QKNPGPYFWRUKRM-UHFFFAOYSA-N | 3, 4, 5, 6, 7, 8-HEXAHYDRO-2(1H)-QUINOLINONE, 97% | 3, 4, 5, 6, 7, 8-Hexahydro-2(1H)-quinolinone, 97% | FT-0722315 |

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)CCC(=O)N2
• IUPAC Name: 3,4,5,6,7,8-hexahydro-1H-quinolin-2-one
• InChIKey: QKNPGPYFWRUKRM-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H2,(H,10,11)
• Isomeric SMILES: C1CCC2=C(C1)CCC(=O)N2
• WGK Germany: 3
• Molecular Weight: 151.21
• Reaxy-Rn: 119308
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=119308&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydropyridines
• Alternative Parents: Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Tetrahydropyridine - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
• 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

• Melt Point(°C): 143-146 °C
• Molecular Weight: 151.210 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 151.1 Da
• Monoisotopic Mass: 151.1 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 218.000
• 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