4-(6,7-Dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)butanoic acid - ≥95% , CAS No.878259-64-4

CAS: 878259-64-4 Cat. No.: D995322 Molecular Weight: 292.290 EC Number: 101-607-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)C(=O)N(C=N2)CCCC(=O)O)OC
• IUPAC Name: 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoic acid
• InChIKey: KZQSTSRWNBBLFH-UHFFFAOYSA-N
• INCHI: 1S/C14H16N2O5/c1-20-11-6-9-10(7-12(11)21-2)15-8-16(14(9)19)5-3-4-13(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)
• Molecular Weight: 292.290

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: Anisoles Pyrimidones Alkyl aryl ethers Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Anisole - Phenol ether - Alkyl aryl ether - Pyrimidone - Pyrimidine - Benzenoid - Heteroaromatic compound - Lactam - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - 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: 292.290 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 292.106 Da
• Monoisotopic Mass: 292.106 Da
• Topological Polar Surface Area: 88.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 426.000
• 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