3-carboxymethyl-quinazoline-2,4-dione - ≥97% , CAS No.78754-94-6

CAS: 78754-94-6 Cat. No.: C483562 Molecular Weight: 220.19 EC Number: 874-044-1

GRADE & PURITY ≥97%

Synonyms

3-CARBOXYMETHYL-QUINAZOLINE-2,4-DIONE | 3-carboxymethylquinazoline-2,4-dione | AKOS004123222 | DTXSID00373140 | 2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetic acid | 2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)aceticacid | EN300-31932 | GS-5500 | (

Storage

Room temperature

Specifications

Synonyms

3-CARBOXYMETHYL-QUINAZOLINE-2, 4-DIONE | 3-carboxymethylquinazoline-2, 4-dione | AKOS004123222 | DTXSID00373140 | 2-(2, 4-dioxo-1, 2, 3, 4-tetrahydroquinazolin-3-yl)acetic acid | 2-(2, 4-Dioxo-1, 2-dihydroquinazolin-3(4H)-yl)aceticacid | EN300-31932 | GS-5500 | (

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761418
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761418
• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CC(=O)O
• IUPAC Name: 2-(2,4-dioxo-1H-quinazolin-3-yl)acetic acid
• InChIKey: RQQGYSJFFRKGNY-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O4/c13-8(14)5-12-9(15)6-3-1-2-4-7(6)11-10(12)16/h1-4H,5H2,(H,11,16)(H,13,14)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CC(=O)O
• Molecular Weight: 220.19
• Reaxy-Rn: 217365
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=217365&ln=

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 Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Quinazoline - Pyrimidone - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 220.180 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 220.048 Da
• Monoisotopic Mass: 220.048 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 342.000
• 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