6-Acetoxy-7-methoxy-3H-quinazolin-4-one - ≥98%(HPLC)(T) , CAS No.179688-53-0

CAS: 179688-53-0 Cat. No.: A151334 Molecular Weight: 234.21 EC Number: 808-050-2

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

Acetic acid 4-hydroxy-7-methoxy-quinazolin-6-yl ester | 4,4,5,5-tetramethyl-2-(4,4,5,5,-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane | 3,4-Dihydro-7-methoxy-4-oxoquinazolin-6-yl acetate | J-511191 | A812478 | [benzotriazol-1-yloxy(dimethylamin

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Acetic acid 4-hydroxy-7-methoxy-quinazolin-6-yl ester | 4, 4, 5, 5-tetramethyl-2-(4, 4, 5, 5, -tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1, 3, 2-dioxaborolane | 3, 4-Dihydro-7-methoxy-4-oxoquinazolin-6-yl acetate | J-511191 | A812478 | [benzotriazol-1-yloxy(dimethylamin

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 488202979
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202979
• Canonical Smiles: CC(=O)OC1=C(C=C2C(=C1)C(=O)NC=N2)OC
• IUPAC Name: (7-methoxy-4-oxo-3H-quinazolin-6-yl) acetate
• InChIKey: SOLQIFINSOHAQD-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O4/c1-6(14)17-10-3-7-8(4-9(10)16-2)12-5-13-11(7)15/h3-5H,1-2H3,(H,12,13,15)
• Isomeric SMILES: CC(=O)OC1=C(C=C2C(=C1)C(=O)NC=N2)OC
• Molecular Weight: 234.21
• Reaxy-Rn: 7928746
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7928746&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: Anisoles Pyrimidones Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Anisole - Alkyl aryl ether - Pyrimidone - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen 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

• Melt Point(°C): 297 °C
• Molecular Weight: 234.210 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 234.064 Da
• Monoisotopic Mass: 234.064 Da
• Topological Polar Surface Area: 77.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 355.000
• 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