1'H-Spiro[cyclopentane-1，2'-quinazolin]-4'(3'H)-one - ≥95% , CAS No.1135-80-4

CAS: 1135-80-4 Cat. No.: H699396 Peso molecular: 202.26 PubChem CID: 1227371

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CCC2(C1)NC3=CC=CC=C3C(=O)N2
• IUPAC Name: spiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one
• InChIKey: BGYVTOPASJGSEB-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O/c15-11-9-5-1-2-6-10(9)13-12(14-11)7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2,(H,14,15)
• Isómeros SMILES: C1CCC2(C1)NC3=CC=CC=C3C(=O)N2
• PubChem CID: 1227371
• Peso molecular: 202.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Secondary alkylarylamines Benzenoids Vinylogous amides Secondary carboxylic acid amides Lactams Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Secondary aliphatic/aromatic amine - Benzenoid - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary amine - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 202.250 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 202.111 Da
• Monoisotopic Mass: 202.111 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 271.000
• 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