AR-434/41599876 - ≥98% , CAS No.3552-64-5

CAS: 3552-64-5 Cat. No.: A1063802 Molecular Weight: 245.28 EC Number: 808-791-1 PubChem CID: 135399149

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1CC2=NC3=CC=CC=C3C(=O)N2
• IUPAC Name: 2-(morpholin-4-ylmethyl)-3H-quinazolin-4-one
• InChIKey: RXDXFLNNVDAKDC-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O2/c17-13-10-3-1-2-4-11(10)14-12(15-13)9-16-5-7-18-8-6-16/h1-4H,5-9H2,(H,14,15,17)
• Isomeric SMILES: C1COCCN1CC2=NC3=CC=CC=C3C(=O)N2
• PubChem CID: 135399149
• Molecular Weight: 245.28

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 Aralkylamines Morpholines Benzenoids Vinylogous amides Heteroaromatic compounds Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidone - Aralkylamine - Morpholine - Oxazinane - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Tertiary amine - Tertiary aliphatic amine - Ether - Dialkyl ether - Oxacycle - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - 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: 245.280 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 245.116 Da
• Monoisotopic Mass: 245.116 Da
• Topological Polar Surface Area: 53.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 350.000
• 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