Anagrelide Hydrochloride Hydrate , CAS No.823178-43-4

CAS: 823178-43-4 Cat. No.: A973079 Molecular Weight: 310.600 EC Number: 805-322-2

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3.O.Cl
• IUPAC Name: 6,7-dichloro-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one;hydrate;hydrochloride
• InChIKey: YLFXXKJQBOJJIX-UHFFFAOYSA-N
• INCHI: 1S/C10H7Cl2N3O.ClH.H2O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;;/h1-2H,3-4H2,(H,13,14,16);1H;1H2
• Molecular Weight: 310.600

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: Alpha amino acids and derivatives Imidazolinones Benzenoids Aryl chlorides N-acylimines Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Alpha-amino acid or derivatives - Benzenoid - Imidazolinone - Aryl halide - Aryl chloride - 2-imidazoline - N-acylimine - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - 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: 310.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 308.984 Da
• Monoisotopic Mass: 308.984 Da
• Topological Polar Surface Area: 45.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 360.000
• 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: 3

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