7-(Morpholin-4-yl)quinazolin-4(3H)-one - ≥95% , CAS No.1265848-98-3

CAS: 1265848-98-3 Cat. No.: M1313729 Molecular Weight: 231.25 PubChem CID: 135742360

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC3=C(C=C2)C(=O)NC=N3
• IUPAC Name: 7-morpholin-4-yl-3H-quinazolin-4-one
• InChIKey: NBTYLMFLZWTFJP-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3O2/c16-12-10-2-1-9(7-11(10)13-8-14-12)15-3-5-17-6-4-15/h1-2,7-8H,3-6H2,(H,13,14,16)
• Isomeric SMILES: C1COCCN1C2=CC3=C(C=C2)C(=O)NC=N3
• PubChem CID: 135742360
• Molecular Weight: 231.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Dialkylarylamines Pyrimidones Morpholines Benzenoids Vinylogous amides Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Pyrimidone - Morpholine - Oxazinane - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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: 231.250 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 231.101 Da
• Monoisotopic Mass: 231.101 Da
• Topological Polar Surface Area: 53.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 326.000
• 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