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

CAS: 913613-82-8 Cat. No.: C195792 Formule: C₁₃H₁₄ClNO₂ Poids moléculaire: 251.71 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

528762628

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528762628

Sourires canoniques

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)

Isomères SMILES

C1=CC(=CC2=C1C=CC(=O)N2)OCCCCCl

Poids moléculaire

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
    • Classe Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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