2,3-Dihydroquinolin-4(1H)-one hydrochloride - ≥95% , CAS No.71412-22-1

CAS: 71412-22-1 Cat. No.: D589973 Molecular Weight: 183.64 EC Number: 275-428-6

GRADE & PURITY ≥95%

Synonyms

1,2,3,4-tetrahydro-4-quinolinone hydrochloride | AB92784 | SC3441 | MFCD11052533 | Z1492781321 | SCHEMBL5512697 | 2,3-dihydro-4-quinolone HCl | 2,3-dihydroquinolin-4(1H)-one hydrochloride | EINECS 275-428-6 | DS-11656 | A6964 | 2,3-dihydro-1H-quinolin-4-o

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1, 2, 3, 4-tetrahydro-4-quinolinone hydrochloride | AB92784 | SC3441 | MFCD11052533 | Z1492781321 | SCHEMBL5512697 | 2, 3-dihydro-4-quinolone HCl | 2, 3-dihydroquinolin-4(1H)-one hydrochloride | EINECS 275-428-6 | DS-11656 | A6964 | 2, 3-dihydro-1H-quinolin-4-o

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNC2=CC=CC=C2C1=O.Cl
• IUPAC Name: 2,3-dihydro-1H-quinolin-4-one;hydrochloride
• InChIKey: JHCAJDYKLWBXDF-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO.ClH/c11-9-5-6-10-8-4-2-1-3-7(8)9;/h1-4,10H,5-6H2;1H
• Isomeric SMILES: C1CNC2=CC=CC=C2C1=O.Cl
• Molecular Weight: 183.64
• Reaxy-Rn: 3701555
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3701555&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Aryl alkyl ketones Secondary alkylarylamines Benzenoids Vinylogous amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinolone - Tetrahydroquinoline - Aryl alkyl ketone - Aryl ketone - Secondary aliphatic/aromatic amine - Benzenoid - Vinylogous amide - Ketone - Secondary amine - Azacycle - Amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline 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: 183.630 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 183.045 Da
• Monoisotopic Mass: 183.045 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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: 2

XLogP3