2-(3-Ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetic acid - ≥95% , CAS No.872108-02-6

CAS: 872108-02-6 Cat. No.: E970209 Molecular Weight: 248.230

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCN1C(=O)C2=CC=CC=C2N(C1=O)CC(=O)O
• IUPAC Name: 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetic acid
• InChIKey: PPRDYIPEZAWAAM-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O4/c1-2-13-11(17)8-5-3-4-6-9(8)14(12(13)18)7-10(15)16/h3-6H,2,7H2,1H3,(H,15,16)
• Molecular Weight: 248.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Alpha amino acids and derivatives Pyrimidones Benzenoids Vinylogous amides Heteroaromatic compounds Ureas Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Quinazoline - Pyrimidone - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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: 248.230 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 248.08 Da
• Monoisotopic Mass: 248.08 Da
• Topological Polar Surface Area: 77.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 382.000
• 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