7-Chloro-6-nitro-4-hydroxyquinazoline - ≥98% , CAS No.53449-14-2

CAS: 53449-14-2 Cat. No.: C121728 Molecular Weight: 225.59 Beilstein Registry Number: 24(5)3,67 EC Number: 678-360-9

GRADE & PURITY ≥98%

Synonyms

DS-11929 | AKOS028108850 | SB00005 | 7-Chloro-6-nitro-4(3H)-quinazolone | 7-Chloro-6-nitro-4-quinazolinol | URDYTQYZXZKBQT-UHFFFAOYSA-N | MFCD07772904 | AKOS005259814 | 7-chloro-6-nitroquinazolin-4-ol | A22506 | Z221605224 | BRD-K70505054-001-02-9 | FT-06

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DS-11929 | AKOS028108850 | SB00005 | 7-Chloro-6-nitro-4(3H)-quinazolone | 7-Chloro-6-nitro-4-quinazolinol | URDYTQYZXZKBQT-UHFFFAOYSA-N | MFCD07772904 | AKOS005259814 | 7-chloro-6-nitroquinazolin-4-ol | A22506 | Z221605224 | BRD-K70505054-001-02-9 | FT-06

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504773412
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773412
• Canonical Smiles: C1=C2C(=CC(=C1[N+](=O)[O-])Cl)N=CNC2=O
• IUPAC Name: 7-chloro-6-nitro-3H-quinazolin-4-one
• InChIKey: URDYTQYZXZKBQT-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13)
• Isomeric SMILES: C1=C2C(=CC(=C1[N+](=O)[O-])Cl)N=CNC2=O
• WGK Germany: 3
• Molecular Weight: 225.59
• Beilstein: 24(5)3,67
• Reaxy-Rn: 885309
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=885309&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 Aryl chlorides Benzenoids Vinylogous amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic salts Hydrocarbon derivatives Organic zwitterions Organochlorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Nitroaromatic compound - Pyrimidone - Aryl chloride - Aryl halide - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen 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

Chemical and Physical Properties

• Solubility: Slightly soluble in Dimethylformamide
• Sensitivity: Heat sensitive
• Melt Point(°C): 303°C
• Molecular Weight: 225.590 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 224.994 Da
• Monoisotopic Mass: 224.994 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 328.000
• 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