7-Nitroquinazolin-4(3H)-one - ≥97% , CAS No.20872-93-9

CAS: 20872-93-9 Cat. No.: N192001 Molecular Weight: 191.14 EC Number: 817-484-1

GRADE & PURITY ≥97%

Synonyms

AKOS001050311 | 7-Nitro-4-hydroxyquinonazoline | 7-NITRO-4(3H)-QUINAZOLINONE | 7-Nitro-3H-quinazolin-4-one | EN300-04826 | 7-nitro-3,4-dihydroquinazolin4-one | A18438 | PLICAMYCIN [USP IMPURITY] | FT-0621471 | DS-7370 | 7-nitroquinazolin-4-one | NSC338201

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS001050311 | 7-Nitro-4-hydroxyquinonazoline | 7-NITRO-4(3H)-QUINAZOLINONE | 7-Nitro-3H-quinazolin-4-one | EN300-04826 | 7-nitro-3, 4-dihydroquinazolin4-one | A18438 | PLICAMYCIN [USP IMPURITY] | FT-0621471 | DS-7370 | 7-nitroquinazolin-4-one | NSC338201

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504772470
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772470
• Canonical Smiles: C1=CC2=C(C=C1[N+](=O)[O-])N=CNC2=O
• IUPAC Name: 7-nitro-3H-quinazolin-4-one
• InChIKey: LPCJURLBTXOJHS-UHFFFAOYSA-N
• INCHI: 1S/C8H5N3O3/c12-8-6-2-1-5(11(13)14)3-7(6)9-4-10-8/h1-4H,(H,9,10,12)
• Isomeric SMILES: C1=CC2=C(C=C1[N+](=O)[O-])N=CNC2=O
• Molecular Weight: 191.14
• Reaxy-Rn: 180204
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=180204&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Nitroaromatic compounds Pyrimidones Benzenoids Vinylogous amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Nitroaromatic compound - Pyrimidone - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 191.140 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 191.033 Da
• Monoisotopic Mass: 191.033 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 297.000
• 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