6-Iodo-3-methyl-3H-quinazolin-4-one - ≥98% , CAS No.201298-40-0

CAS: 201298-40-0 Cat. No.: I1248581 Molecular Weight: 286.07

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C=NC2=C(C1=O)C=C(C=C2)I
• IUPAC Name: 6-iodo-3-methylquinazolin-4-one
• InChIKey: LBHPISWKDKLDEW-UHFFFAOYSA-N
• INCHI: 1S/C9H7IN2O/c1-12-5-11-8-3-2-6(10)4-7(8)9(12)13/h2-5H,1H3
• Molecular Weight: 286.07

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: Pyrimidones N-acyl amines Hydropyrimidines Benzenoids Heteroaromatic compounds Lactams Vinyl iodides Propargyl-type 1,3-dipolar organic compounds Iodoalkenes Carboxylic acids and derivatives Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidone - Benzenoid - Pyrimidine - N-acyl-amine - 1,6-dihydropyrimidine - Hydropyrimidine - Heteroaromatic compound - Lactam - Azacycle - Iodoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl iodide - Vinyl halide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen 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: 286.070 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 285.96 Da
• Monoisotopic Mass: 285.96 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 254.000
• 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