5-Methoxyquinazolin-4-ol - ≥97% , CAS No.135106-52-4

CAS: 135106-52-4 Cat. No.: M1361631 Molecular Weight: 176.17 EC Number: 839-520-5 PubChem CID: 135510669

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC2=C1C(=O)NC=N2
• IUPAC Name: 5-methoxy-3H-quinazolin-4-one
• InChIKey: SJIQXQRHUFZWTH-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O2/c1-13-7-4-2-3-6-8(7)9(12)11-5-10-6/h2-5H,1H3,(H,10,11,12)
• Isomeric SMILES: COC1=CC=CC2=C1C(=O)NC=N2
• PubChem CID: 135510669
• Molecular Weight: 176.17

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 esters Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Anisole - Phenol ether - Alkyl aryl ether - Pyrimidone - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous ester - Vinylogous amide - Ether - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - 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

• Molecular Weight: 176.170 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 176.059 Da
• Monoisotopic Mass: 176.059 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 240.000
• 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