5-chloro-8-nitroquinoline - ≥95% , CAS No.6942-98-9

CAS: 6942-98-9 Cat. No.: C337932 Peso molecular: 208.6

GRADE & PURITY ≥95%

Synonyms

MLS000771982 | SY157074 | quinoline, 5-chloro-8-nitro- | DTXSID40287575 | EU-0000369 | Z90120419 | Quinoline,5-chloro-8-nitro- | SCHEMBL2469833 | NSC51628 | NSC-51628 | MFCD00552691 | LS-09620 | D94808 | EN300-13451 | SMR000376517 | MB01301 | EC-000.1467

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MLS000771982 | SY157074 | quinoline, 5-chloro-8-nitro- | DTXSID40287575 | EU-0000369 | Z90120419 | Quinoline, 5-chloro-8-nitro- | SCHEMBL2469833 | NSC51628 | NSC-51628 | MFCD00552691 | LS-09620 | D94808 | EN300-13451 | SMR000376517 | MB01301 | EC-000.1467

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Propiedades del producto

• pKa: pKₐ: 0.12 (Predicted)

Nombres e identificadores

• Pubchem Sid: 504758058
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758058
• Sonrisas canónicas: C1=CC2=C(C=CC(=C2N=C1)[N+](=O)[O-])Cl
• IUPAC Name: 5-chloro-8-nitroquinoline
• InChIKey: DHRPLGHWWKFRKY-UHFFFAOYSA-N
• INCHI: 1S/C9H5ClN2O2/c10-7-3-4-8(12(13)14)9-6(7)2-1-5-11-9/h1-5H
• Isómeros SMILES: C1=CC2=C(C=CC(=C2N=C1)[N+](=O)[O-])Cl
• Peso molecular: 208.6
• Reaxy-Rn: 165135
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=165135&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: Nitroaromatic compounds Pyridines and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Nitroaromatic compound - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxide - Organonitrogen compound - Organochloride - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine 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

Objetivos asociados (humanos)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: n20D1.69 (Predicted)
• Punto de ebullición (°C): ~353.6° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 134-138° C
• Peso molecular: 208.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 208.004 Da
• Monoisotopic Mass: 208.004 Da
• Topological Polar Surface Area: 58.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 231.000
• 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