8-Nitroquinoline - ≥98% , CAS No.607-35-2

CAS: 607-35-2 Cat. No.: N122691 Molecular Weight: 174.16 Beilstein Registry Number: 135178 EC Number: 210-135-9

GRADE & PURITY ≥98%

Synonyms

8-NITROQUINOLINE [HSDB] | AS-17301 | BDBM50532274 | MFCD00006806 | I11489 | AB00443675-03 | AI3-08912 | DTXSID6020985 | AKOS000277126 | InChI=1/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6 | NSC 346 | Quinoline, 8-nitro- | SB67567 | Tox21_200683 | WLN

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

8-NITROQUINOLINE [HSDB] | AS-17301 | BDBM50532274 | MFCD00006806 | I11489 | AB00443675-03 | AI3-08912 | DTXSID6020985 | AKOS000277126 | InChI=1/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6 | NSC 346 | Quinoline, 8-nitro- | SB67567 | Tox21_200683 | WLN

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181443
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181443
• Canonical Smiles: C1=CC2=C(C(=C1)[N+](=O)[O-])N=CC=C2
• IUPAC Name: 8-nitroquinoline
• InChIKey: OQHHSGRZCKGLCY-UHFFFAOYSA-N
• INCHI: 1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H
• Isomeric SMILES: C1=CC2=C(C(=C1)[N+](=O)[O-])N=CC=C2
• WGK Germany: 3
• RTECS: VC1925000
• Molecular Weight: 174.16
• Beilstein: 135178
• Reaxy-Rn: 135178
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=135178&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Nitroaromatic compounds Pyridines and derivatives Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Nitroaromatic compound - 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 - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

Associated Targets(Human)

HepG2 (196354 Activities)

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Associated Targets(non-human)

Salmonella typhimurium (15756 Activities)

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Leishmania infantum (5912 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Leishmania donovani (89745 Activities)

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Rattus norvegicus (775804 Activities)

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J774.A1 (2436 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 89°C
• Molecular Weight: 174.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 174.043 Da
• Monoisotopic Mass: 174.043 Da
• Topological Polar Surface Area: 58.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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

References

1. Shuchang Wu, Guodong Wen, Yang Su, Xiaoli Pan, Hua Yan, Jiangyong Diao, Hongyang Liu.  (2021)  Bottom-Up Approach Derived Iron and Nitrogen Cofunctionalized Carbon as Efficient Renewable Catalyst for Selective Reduction of Nitroarenes.  Journal of Physical Chemistry C,      [PMID:] [10.1021/acs.jpcc.1c00620]