7-(4-Chlorobutoxy)quinolin-2(1H)-one - ≥97% , CAS No.913613-82-8

CAS: 913613-82-8 Cat. No.: C195792 Molecular Weight: 251.71 EC Number: 814-573-7

GRADE & PURITY ≥97%

Synonyms

MFCD21496328 | 7-(4-Chlorobutoxy)quinolin-2(1H)-one | AMY3598 | SCHEMBL1038841 | DTXSID40717908 | AKOS025146487 | UNII-838EU5N8E5 | SB71876 | 7-(4-chlorobutoxy)-4a,8a-dihydroquinolin-2(1H)-one | 838EU5N8E5 | AS-44108 | DPQAKBJISUNJNK-UHFFFAOYSA-N | FT-069

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

MFCD21496328 | 7-(4-Chlorobutoxy)quinolin-2(1H)-one | AMY3598 | SCHEMBL1038841 | DTXSID40717908 | AKOS025146487 | UNII-838EU5N8E5 | SB71876 | 7-(4-chlorobutoxy)-4a, 8a-dihydroquinolin-2(1H)-one | 838EU5N8E5 | AS-44108 | DPQAKBJISUNJNK-UHFFFAOYSA-N | FT-069

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC2=C1C=CC(=O)N2)OCCCCCl
• IUPAC Name: 7-(4-chlorobutoxy)-1H-quinolin-2-one
• InChIKey: DPQAKBJISUNJNK-UHFFFAOYSA-N
• INCHI: 1S/C13H14ClNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3-6,9H,1-2,7-8H2,(H,15,16)
• Isomeric SMILES: C1=CC(=CC2=C1C=CC(=O)N2)OCCCCCl
• Molecular Weight: 251.71
• Reaxy-Rn: 11717323
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11717323&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 Phenol ethers Pyridinones Alkyl aryl ethers Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Phenol ether - Alkyl aryl ether - Pyridinone - Benzenoid - Pyridine - Heteroaromatic compound - Lactam - Ether - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organooxygen compound - Alkyl chloride - 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: 251.710 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 251.071 Da
• Monoisotopic Mass: 251.071 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 293.000
• 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