2-(6-Nitro-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid - ≥98% , CAS No.94242-57-6

CAS: 94242-57-6 Cat. No.: N967401 Molecular Weight: 249.180

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)N(C=N2)CC(=O)O
• IUPAC Name: 2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
• InChIKey: ZWIZJEAIFPFNRX-UHFFFAOYSA-N
• INCHI: 1S/C10H7N3O5/c14-9(15)4-12-5-11-8-2-1-6(13(17)18)3-7(8)10(12)16/h1-3,5H,4H2,(H,14,15)
• Molecular Weight: 249.180

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: Alpha amino acids and derivatives Nitroaromatic compounds Pyrimidones Benzenoids Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic zwitterions Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Alpha-amino acid or derivatives - Nitroaromatic compound - Pyrimidone - Pyrimidine - Benzenoid - Heteroaromatic compound - Lactam - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organic zwitterion - Carbonyl group - 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

• Molecular Weight: 249.180 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 249.039 Da
• Monoisotopic Mass: 249.039 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 416.000
• 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